From b8c4408b8dca0614dc6a215892d8fddda12798fd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= Date: Wed, 7 Feb 2024 16:27:20 -0500 Subject: [PATCH 1/4] Modifies the docs to account for the api change --- docs/poli-docs/contributing/a_new_problem.md | 2 +- .../getting_started/getting_started.md | 2 +- .../using_poli/objective_repository/RaSP.md | 8 ++++---- .../using_poli/objective_repository/aloha.md | 2 +- .../objective_repository/dockstring.md | 2 +- .../objective_repository/drd3_docking.md | 4 ++-- .../objective_repository/foldx_rfp_lambo.md | 13 ++++++++++--- .../objective_repository/foldx_sasa.md | 4 ++-- .../objective_repository/foldx_stability.md | 4 ++-- .../penalized_logp_lambo.md | 9 +-------- .../objective_repository/rdkit_logp.md | 4 ++-- .../objective_repository/rdkit_qed.md | 4 ++-- .../using_poli/objective_repository/sa_tdc.md | 17 +++-------------- .../using_poli/objective_repository/template.md | 2 +- .../toy_continuous_problems.md | 4 ++-- .../objective_repository/white_noise.md | 2 +- .../optimizing_protein_stability.ipynb | 2 +- .../the_basics/defining_an_observer.ipynb | 2 +- .../using_poli/the_basics/intro_to_poli.ipynb | 2 +- .../using_poli/the_basics/isolation.ipynb | 2 +- .../optimizing_an_objective_function.md | 2 +- .../registering_an_objective_function.md | 2 +- .../bayesian_optimization.md | 2 +- .../line_bayesian_optimization.md | 2 +- 24 files changed, 44 insertions(+), 55 deletions(-) diff --git a/docs/poli-docs/contributing/a_new_problem.md b/docs/poli-docs/contributing/a_new_problem.md index 748987e3..3c22e099 100644 --- a/docs/poli-docs/contributing/a_new_problem.md +++ b/docs/poli-docs/contributing/a_new_problem.md @@ -233,7 +233,7 @@ If you can find your problem in this list, then you're set! You should be able t ```python from poli import objective_factory -problem_info, f, x0, y0, _ = objective_factory.create( +f, x0, y0 = objective_factory.create( name="your_problem", ..., your_arg_1=..., # <-- Keywords you (maybe) needed diff --git a/docs/poli-docs/getting_started/getting_started.md b/docs/poli-docs/getting_started/getting_started.md index 2a6ec5c3..a8b83b03 100644 --- a/docs/poli-docs/getting_started/getting_started.md +++ b/docs/poli-docs/getting_started/getting_started.md @@ -128,7 +128,7 @@ Let's write a small script that creates an instance of `white_noise` from the re import numpy as np from poli import objective_factory -problem_info, f, x0, y0, run_info = objective_factory.create(name="white_noise") +f, x0, y0 = objective_factory.create(name="white_noise") x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. for _ in range(5): diff --git a/docs/poli-docs/using_poli/objective_repository/RaSP.md b/docs/poli-docs/using_poli/objective_repository/RaSP.md index 9bd22f1b..5457ca88 100644 --- a/docs/poli-docs/using_poli/objective_repository/RaSP.md +++ b/docs/poli-docs/using_poli/objective_repository/RaSP.md @@ -36,7 +36,7 @@ Follow that with conda activate poli__rasp ``` -Supposing you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: +Assuming you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: ```python from pathlib import Path @@ -53,7 +53,7 @@ if __name__ == "__main__": # You could have more if you want. ] - problem_info, f_rasp, x0, y0, _ = objective_factory.create( + f_rasp, x0, y0 = objective_factory.create( name="rasp", wildtype_pdb_path=wildtype_pdb_paths_for_rasp, ) @@ -79,7 +79,7 @@ if __name__ == "__main__": :::{tab-item} In isolation -Supposing you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: +Assuming you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: ```python from pathlib import Path @@ -96,7 +96,7 @@ if __name__ == "__main__": # You could have more if you want. ] - problem_info, f_rasp, x0, y0, _ = objective_factory.create( + f_rasp, x0, y0 = objective_factory.create( name="rasp", wildtype_pdb_path=wildtype_pdb_paths_for_rasp, ) diff --git a/docs/poli-docs/using_poli/objective_repository/aloha.md b/docs/poli-docs/using_poli/objective_repository/aloha.md index 085865b0..0266d92b 100644 --- a/docs/poli-docs/using_poli/objective_repository/aloha.md +++ b/docs/poli-docs/using_poli/objective_repository/aloha.md @@ -19,7 +19,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="aloha") +f, x0, y0 = objective_factory.create(name="aloha") # Example input: x = np.array([["A", "L", "O", "O", "F"]]) # must be of shape [b, L], in this case [1, 5]. diff --git a/docs/poli-docs/using_poli/objective_repository/dockstring.md b/docs/poli-docs/using_poli/objective_repository/dockstring.md index 90ee2eaf..79071730 100644 --- a/docs/poli-docs/using_poli/objective_repository/dockstring.md +++ b/docs/poli-docs/using_poli/objective_repository/dockstring.md @@ -76,7 +76,7 @@ import numpy as np from poli import objective_factory if __name__ == "__main__": - problem_info, f, x0, y0, _ = objective_factory.create( + f, x0, y0 = objective_factory.create( name="dockstring", target_name="DRD2", string_representation="SMILES", diff --git a/docs/poli-docs/using_poli/objective_repository/drd3_docking.md b/docs/poli-docs/using_poli/objective_repository/drd3_docking.md index b11a21a1..711ac0bc 100644 --- a/docs/poli-docs/using_poli/objective_repository/drd3_docking.md +++ b/docs/poli-docs/using_poli/objective_repository/drd3_docking.md @@ -85,7 +85,7 @@ Running this objective function will create an `./oracle` folder on your working ::::{tab-set} -:::{tab-item} (Isolated) in the `poli__lambo` environment +:::{tab-item} (Isolated) in the `poli__tdc` environment After the setup described above, you can simply run the following code from @@ -93,7 +93,7 @@ After the setup described above, you can simply run the following code from from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="drd3_docking", force_register=True ) diff --git a/docs/poli-docs/using_poli/objective_repository/foldx_rfp_lambo.md b/docs/poli-docs/using_poli/objective_repository/foldx_rfp_lambo.md index 4856ed92..8bbd363c 100644 --- a/docs/poli-docs/using_poli/objective_repository/foldx_rfp_lambo.md +++ b/docs/poli-docs/using_poli/objective_repository/foldx_rfp_lambo.md @@ -16,7 +16,7 @@ We need you to have `foldx` installed, and available in your home directory. We ### Python environment -We expect you to have [cloned and installed the `lambo` repository](https://github.com/samuelstanton/lambo). Since there are some files we can't install automatically using `pip install git+...`, we ask you to create a `conda` environment for the lambo tasks: +We recommend that you have [cloned and installed the `lambo` repository](https://github.com/samuelstanton/lambo). Since there are some files we can't install automatically using `pip install git+...`, we recommend that you create a `conda` environment for the lambo tasks: ``` # From the root of the poli repository @@ -44,6 +44,13 @@ In particular, we need Make sure the data is avaliable. +:::{admonition} We can install `lambo` automatically +:class: dropdown + +These steps can be skipped. If so, we will install LaMBO automatically and download the relevant files using `PyGithub`. That being said, the API of GitHub limits queries if you are doing anonymous queries. If you decide to skip installing lambo, we recommend that you add an environment variable called `GITHUB_TOKEN_FOR_POLI` whose value is a personal token. [See how to create one here.](https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token) + +::: + ## How to run You can only run this objective function either in the `poli__lambo` environment, or as an isolated process (which runs this environment underneath). @@ -62,8 +69,8 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( - name="foldx_rfp", +f, x0, y0 = objective_factory.create( + name="foldx_rfp_lambo", ) # Example input: diff --git a/docs/poli-docs/using_poli/objective_repository/foldx_sasa.md b/docs/poli-docs/using_poli/objective_repository/foldx_sasa.md index 93364dae..14193a97 100644 --- a/docs/poli-docs/using_poli/objective_repository/foldx_sasa.md +++ b/docs/poli-docs/using_poli/objective_repository/foldx_sasa.md @@ -62,7 +62,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_sasa", wildtype_pdb_file=wildtype_pdb_file ) @@ -91,7 +91,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_sasa", wildtype_pdb_file=wildtype_pdb_file, force_register=True, diff --git a/docs/poli-docs/using_poli/objective_repository/foldx_stability.md b/docs/poli-docs/using_poli/objective_repository/foldx_stability.md index ee3c6cc8..005ca855 100644 --- a/docs/poli-docs/using_poli/objective_repository/foldx_stability.md +++ b/docs/poli-docs/using_poli/objective_repository/foldx_stability.md @@ -61,7 +61,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_stability", wildtype_pdb_file=wildtype_pdb_file ) @@ -90,7 +90,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_stability", wildtype_pdb_file=wildtype_pdb_file, force_register=True, diff --git a/docs/poli-docs/using_poli/objective_repository/penalized_logp_lambo.md b/docs/poli-docs/using_poli/objective_repository/penalized_logp_lambo.md index c6c46e52..cfef640e 100644 --- a/docs/poli-docs/using_poli/objective_repository/penalized_logp_lambo.md +++ b/docs/poli-docs/using_poli/objective_repository/penalized_logp_lambo.md @@ -57,7 +57,7 @@ import numpy as np from poli import objective_factory # Using create -problem_info, f, x0, y0, _ = objective_factory.create(name="penalized_logp_lambo") +f, x0, y0 = objective_factory.create(name="penalized_logp_lambo") # An example input print(x0) @@ -77,10 +77,3 @@ f.terminate() - `penalized: bool = True`. Whether we are evaluating penalized logP or not. - `string_representation: str = "SMILES"`. Can be either `"SMILES"` or `"SELFIES"`. - - diff --git a/docs/poli-docs/using_poli/objective_repository/rdkit_logp.md b/docs/poli-docs/using_poli/objective_repository/rdkit_logp.md index 64d1653f..529b497a 100644 --- a/docs/poli-docs/using_poli/objective_repository/rdkit_logp.md +++ b/docs/poli-docs/using_poli/objective_repository/rdkit_logp.md @@ -33,7 +33,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_logp", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, @@ -58,7 +58,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_logp", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, diff --git a/docs/poli-docs/using_poli/objective_repository/rdkit_qed.md b/docs/poli-docs/using_poli/objective_repository/rdkit_qed.md index cb8e5e21..e0ed3622 100644 --- a/docs/poli-docs/using_poli/objective_repository/rdkit_qed.md +++ b/docs/poli-docs/using_poli/objective_repository/rdkit_qed.md @@ -32,7 +32,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_qed", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, @@ -57,7 +57,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_qed", alphabet=alphabet, string_representation="SELFIES", # Can be either SMILES or SELFIES diff --git a/docs/poli-docs/using_poli/objective_repository/sa_tdc.md b/docs/poli-docs/using_poli/objective_repository/sa_tdc.md index 70b3d5fa..409d6dbe 100644 --- a/docs/poli-docs/using_poli/objective_repository/sa_tdc.md +++ b/docs/poli-docs/using_poli/objective_repository/sa_tdc.md @@ -10,20 +10,9 @@ This objective function computes the synthetic accesibility of a small molecule ## Prerequisites -### Create the `poli__lambo` environment - -#### Create the environment from the yml file - -This can easily be done by running - -```bash -# From the base of the poli repo -conda env create --file src/poli/objective_repository/sa_tdc/environment.yml -``` - ## How to run -You can only run this objective function either in the `poli__lambo` environment, or as an isolated process (which runs this environment underneath). +You can only run this objective function either in the `poli__tdc` environment, or as an isolated process (which runs this environment underneath). :::{warning} Running this objective function will create an `./oracle` folder on your working directory, where it will download the relevant files for the oracle to work. @@ -31,7 +20,7 @@ Running this objective function will create an `./oracle` folder on your working ::::{tab-set} -:::{tab-item} (Isolated) in the `poli__lambo` environment +:::{tab-item} (Isolated) in the `poli__tdc` environment After the setup described above, you can simply run the following code from @@ -43,7 +32,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="sa_tdc", force_register=True ) diff --git a/docs/poli-docs/using_poli/objective_repository/template.md b/docs/poli-docs/using_poli/objective_repository/template.md index f792a0c9..9a280570 100644 --- a/docs/poli-docs/using_poli/objective_repository/template.md +++ b/docs/poli-docs/using_poli/objective_repository/template.md @@ -25,7 +25,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="problem_name") +f, x0, y0 = objective_factory.create(name="problem_name") # Example input: x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. diff --git a/docs/poli-docs/using_poli/objective_repository/toy_continuous_problems.md b/docs/poli-docs/using_poli/objective_repository/toy_continuous_problems.md index f2aec6f3..c371ae0e 100644 --- a/docs/poli-docs/using_poli/objective_repository/toy_continuous_problems.md +++ b/docs/poli-docs/using_poli/objective_repository/toy_continuous_problems.md @@ -46,7 +46,7 @@ function_name = "ackley_function_01" n_dimensions = 2 # it's 2 by default. # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="toy_continuous_problem", function_name=function_name, n_dimensions=n_dimensions, # For some, this can be arbitrary. @@ -65,7 +65,7 @@ print(f(x)) # Should be [[0.0]] in this example Some optimization algorithms (like [LineBO](https://arxiv.org/abs/1902.03229) or [SAASBO](https://proceedings.mlr.press/v161/eriksson21a.html)) rely on the assumption that there is a _low intrinsic dimensionality_ to the problem. Roughly speaking, this means that only a subset of the variables are actually relevant to the problem in question. This `poli` objective allows you to create such problems. For example, consider `camelback_2d` (which is usually only defined in two dimensions). You can embed this function into, say, 30 dimensions by creating the objective as follows: ```python -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="toy_continuous_problem", function_name="camelback_2d", embed_in=30, # This will create a function that takes 30d input values diff --git a/docs/poli-docs/using_poli/objective_repository/white_noise.md b/docs/poli-docs/using_poli/objective_repository/white_noise.md index a9198eb8..e8245b6d 100644 --- a/docs/poli-docs/using_poli/objective_repository/white_noise.md +++ b/docs/poli-docs/using_poli/objective_repository/white_noise.md @@ -20,7 +20,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="white_noise") +f, x0, y0 = objective_factory.create(name="white_noise") # Example input: x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. diff --git a/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb b/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb index 3d633361..16982d55 100644 --- a/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb +++ b/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb @@ -249,7 +249,7 @@ "source": [ "from poli import objective_factory\n", "\n", - "problem_info, f, x0, y0, run_info = objective_factory.create(\n", + "f, x0, y0 = objective_factory.create(\n", " name=\"foldx_stability\",\n", " caller_info=None,\n", " observer=None,\n", diff --git a/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb b/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb index a0badd16..69b91785 100644 --- a/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb +++ b/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb @@ -318,7 +318,7 @@ "observer = SimpleObserver()\n", "\n", "# We instantiate the objective function\n", - "problem_info, f, x0, y0, _ = objective_factory.create(\n", + "f, x0, y0 = objective_factory.create(\n", " name=\"aloha\",\n", " observer=observer,\n", ")" diff --git a/docs/poli-docs/using_poli/the_basics/intro_to_poli.ipynb b/docs/poli-docs/using_poli/the_basics/intro_to_poli.ipynb index b044d5da..1aff5cb7 100644 --- a/docs/poli-docs/using_poli/the_basics/intro_to_poli.ipynb +++ b/docs/poli-docs/using_poli/the_basics/intro_to_poli.ipynb @@ -128,7 +128,7 @@ "source": [ "from poli import objective_factory\n", "\n", - "problem_info, f, x0, y0, _ = objective_factory.create(name=\"white_noise\")" + "f, x0, y0 = objective_factory.create(name=\"white_noise\")" ] }, { diff --git a/docs/poli-docs/using_poli/the_basics/isolation.ipynb b/docs/poli-docs/using_poli/the_basics/isolation.ipynb index b9ad64f2..c7366580 100644 --- a/docs/poli-docs/using_poli/the_basics/isolation.ipynb +++ b/docs/poli-docs/using_poli/the_basics/isolation.ipynb @@ -1 +1 @@ -{"cells":[{"cell_type":"markdown","metadata":{},"source":["# Isolating black box objective functions"]},{"cell_type":"markdown","metadata":{"vscode":{"languageId":"plaintext"}},"source":["Each black-box objective function in `poli` lives inside a `conda` environment. For example:\n","- the `foldx` stability objective lives inside `poli__protein`, which has `biopython`, `pdb-tools` and other libraries that are required to interface well with proteins and their representations.\n","- the `dockstring` objective lives inside `poli__dockstring`, which includes babel as part of its installation.\n","\n","There are two ways of running objective functions: **having the right dependencies**, or **in isolation**."]},{"cell_type":"markdown","metadata":{},"source":["## Running objective functions in isolation"]},{"cell_type":"markdown","metadata":{},"source":["Let's say that your current environment doesn't have the package `dockstring` installed. You can still run the objective function:"]},{"cell_type":"code","execution_count":3,"metadata":{},"outputs":[],"source":["# No output: we don't have it installed.\n","!pip freeze | grep dockstring"]},{"cell_type":"code","execution_count":7,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: creating an isolated black box function.\n","poli 🧪: starting the isolated objective process.\n"]},{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]}],"source":["from poli import create\n","\n","problem_info, f, x0, y0, _ = create(\n"," name=\"dockstring\",\n"," target_name=\"drd2\" # The target protein.\n",")"]},{"cell_type":"markdown","metadata":{},"source":["As you can see, `poli` warns us that it is creating the conda environment associated with the black box function, and it is creating an isolated process where the objective can be run.\n","\n","This can be verified by checking the type of `f`:"]},{"cell_type":"code","execution_count":8,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=0)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["This black box is an `ExternalBlackBox`, meaning that it is listening to an isolated process running `python` inside the `poli__dockstring` environment."]},{"cell_type":"markdown","metadata":{},"source":["We can still evaluate `f` like normal:"]},{"cell_type":"code","execution_count":10,"metadata":{},"outputs":[{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]},{"data":{"text/plain":["array([[11.9]])"]},"execution_count":10,"metadata":{},"output_type":"execute_result"}],"source":["f(x0)"]},{"cell_type":"code","execution_count":11,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["## When you have the right dependencies..."]},{"cell_type":"markdown","metadata":{},"source":["However, when you have the right dependencies, the `create` method returns the actual objective function. Let's use for example `rdkit_logp`:"]},{"cell_type":"code","execution_count":12,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: Creating the objective from the repository.\n"]}],"source":["problem_info, f_logp, x0_logp, y0_logp, _ = create(\n"," name=\"rdkit_logp\"\n",")"]},{"cell_type":"markdown","metadata":{},"source":["Now, if we print `f_logp`, we can see that the create method returned the actual objective black box."]},{"cell_type":"code","execution_count":13,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["LogPBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f_logp)"]},{"cell_type":"markdown","metadata":{},"source":["## Conclusions"]},{"cell_type":"markdown","metadata":{},"source":["- `poli` is able to instantiate objective functions inside isolated environments.\n","- If the dependencies are met, the objective function is created directly instead."]},{"cell_type":"markdown","metadata":{},"source":["## Read more"]},{"cell_type":"markdown","metadata":{},"source":["You can check the individual dependencies of each black box inside their implementation, or in [their documentation](../objective_repository/all_objectives.md)."]}],"metadata":{"kernelspec":{"display_name":"poli-docs","language":"python","name":"python3"},"language_info":{"codemirror_mode":{"name":"ipython","version":3},"file_extension":".py","mimetype":"text/x-python","name":"python","nbconvert_exporter":"python","pygments_lexer":"ipython3","version":"3.9.18"}},"nbformat":4,"nbformat_minor":2} +{"cells":[{"cell_type":"markdown","metadata":{},"source":["# Isolating black box objective functions"]},{"cell_type":"markdown","metadata":{"vscode":{"languageId":"plaintext"}},"source":["Each black-box objective function in `poli` lives inside a `conda` environment. For example:\n","- the `foldx` stability objective lives inside `poli__protein`, which has `biopython`, `pdb-tools` and other libraries that are required to interface well with proteins and their representations.\n","- the `dockstring` objective lives inside `poli__dockstring`, which includes babel as part of its installation.\n","\n","There are two ways of running objective functions: **having the right dependencies**, or **in isolation**."]},{"cell_type":"markdown","metadata":{},"source":["## Running objective functions in isolation"]},{"cell_type":"markdown","metadata":{},"source":["Let's say that your current environment doesn't have the package `dockstring` installed. You can still run the objective function:"]},{"cell_type":"code","execution_count":3,"metadata":{},"outputs":[],"source":["# No output: we don't have it installed.\n","!pip freeze | grep dockstring"]},{"cell_type":"code","execution_count":7,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: creating an isolated black box function.\n","poli 🧪: starting the isolated objective process.\n"]},{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]}],"source":["from poli import create\n","\n","f, x0, y0 = create(\n"," name=\"dockstring\",\n"," target_name=\"drd2\" # The target protein.\n",")"]},{"cell_type":"markdown","metadata":{},"source":["As you can see, `poli` warns us that it is creating the conda environment associated with the black box function, and it is creating an isolated process where the objective can be run.\n","\n","This can be verified by checking the type of `f`:"]},{"cell_type":"code","execution_count":8,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=0)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["This black box is an `ExternalBlackBox`, meaning that it is listening to an isolated process running `python` inside the `poli__dockstring` environment."]},{"cell_type":"markdown","metadata":{},"source":["We can still evaluate `f` like normal:"]},{"cell_type":"code","execution_count":10,"metadata":{},"outputs":[{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]},{"data":{"text/plain":["array([[11.9]])"]},"execution_count":10,"metadata":{},"output_type":"execute_result"}],"source":["f(x0)"]},{"cell_type":"code","execution_count":11,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["## When you have the right dependencies..."]},{"cell_type":"markdown","metadata":{},"source":["However, when you have the right dependencies, the `create` method returns the actual objective function. Let's use for example `rdkit_logp`:"]},{"cell_type":"code","execution_count":12,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: Creating the objective from the repository.\n"]}],"source":["f_logp, x0_logp, y0_logp = create(\n"," name=\"rdkit_logp\"\n",")"]},{"cell_type":"markdown","metadata":{},"source":["Now, if we print `f_logp`, we can see that the create method returned the actual objective black box."]},{"cell_type":"code","execution_count":13,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["LogPBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f_logp)"]},{"cell_type":"markdown","metadata":{},"source":["## Conclusions"]},{"cell_type":"markdown","metadata":{},"source":["- `poli` is able to instantiate objective functions inside isolated environments.\n","- If the dependencies are met, the objective function is created directly instead."]},{"cell_type":"markdown","metadata":{},"source":["## Read more"]},{"cell_type":"markdown","metadata":{},"source":["You can check the individual dependencies of each black box inside their implementation, or in [their documentation](../objective_repository/all_objectives.md)."]}],"metadata":{"kernelspec":{"display_name":"poli-docs","language":"python","name":"python3"},"language_info":{"codemirror_mode":{"name":"ipython","version":3},"file_extension":".py","mimetype":"text/x-python","name":"python","nbconvert_exporter":"python","pygments_lexer":"ipython3","version":"3.9.18"}},"nbformat":4,"nbformat_minor":2} diff --git a/docs/poli-docs/using_poli/the_basics/optimizing_an_objective_function.md b/docs/poli-docs/using_poli/the_basics/optimizing_an_objective_function.md index 07c4fa33..f1c71b45 100644 --- a/docs/poli-docs/using_poli/the_basics/optimizing_an_objective_function.md +++ b/docs/poli-docs/using_poli/the_basics/optimizing_an_objective_function.md @@ -49,7 +49,7 @@ if __name__ == "__main__": assert "our_aloha" in get_problems() # Creating an instance of the problem - problem_info, f, x0, y0, run_info = objective_factory.create( + f, x0, y0 = objective_factory.create( name="our_aloha", caller_info=None, observer=None ) diff --git a/docs/poli-docs/using_poli/the_basics/registering_an_objective_function.md b/docs/poli-docs/using_poli/the_basics/registering_an_objective_function.md index 3177730b..bff6c506 100644 --- a/docs/poli-docs/using_poli/the_basics/registering_an_objective_function.md +++ b/docs/poli-docs/using_poli/the_basics/registering_an_objective_function.md @@ -205,7 +205,7 @@ from poli import objective_factory if __name__ == "__main__": # Creating an instance of the problem - problem_info, f, x0, y0, run_info = objective_factory.create( + f, x0, y0 = objective_factory.create( name="our_aloha", caller_info=None, observer=None ) print(x0, y0) diff --git a/docs/poli-docs/using_poli_baselines/bayesian_optimization.md b/docs/poli-docs/using_poli_baselines/bayesian_optimization.md index c6c07c30..530a3686 100644 --- a/docs/poli-docs/using_poli_baselines/bayesian_optimization.md +++ b/docs/poli-docs/using_poli_baselines/bayesian_optimization.md @@ -17,7 +17,7 @@ from poli import objective_factory from poli_baselines.solvers import VanillaBayesianOptimization -problem_info, f_ackley, _, _, _ = objective_factory.create( +f_ackley, _, _ = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=2, diff --git a/docs/poli-docs/using_poli_baselines/line_bayesian_optimization.md b/docs/poli-docs/using_poli_baselines/line_bayesian_optimization.md index 7f11ba72..cfa886cd 100644 --- a/docs/poli-docs/using_poli_baselines/line_bayesian_optimization.md +++ b/docs/poli-docs/using_poli_baselines/line_bayesian_optimization.md @@ -17,7 +17,7 @@ from poli import objective_factory from poli_baselines.solvers import LineBO -problem_info, f_ackley, _, _, _ = objective_factory.create( +f_ackley, _, _ = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=2, From 7af671de306ede1321c2dcc8924895b1b51ee5d4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= Date: Wed, 7 Feb 2024 17:08:33 -0500 Subject: [PATCH 2/4] Re-builds with the changes --- ...bstract_black_box.AbstractBlackBox.doctree | Bin 57480 -> 59213 bytes ...bstract_black_box.NegativeBlackBox.doctree | Bin 21207 -> 21141 bytes .../poli.core.abstract_black_box.doctree | Bin 7070 -> 6962 bytes ...lem_factory.AbstractProblemFactory.doctree | Bin 12235 -> 12127 bytes ...problem_factory.MetaProblemFactory.doctree | Bin 9610 -> 9502 bytes ...poli.core.abstract_problem_factory.doctree | Bin 6969 -> 6861 bytes .../_autosummary/poli.core.chemistry.doctree | Bin 6192 -> 6084 bytes ...hemistry.tdc_black_box.TDCBlackBox.doctree | Bin 49182 -> 49038 bytes .../poli.core.chemistry.tdc_black_box.doctree | Bin 8737 -> 8629 bytes .../.doctrees/_autosummary/poli.core.doctree | Bin 16256 -> 16148 bytes 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"Cleaning BuildModel...DONE\n" - ] - } - ], - "source": [ - "from poli import objective_factory\n", - "\n", - "problem_info, f, x0, y0, run_info = objective_factory.create(\n", - " name=\"foldx_stability\",\n", - " caller_info=None,\n", - " observer=None,\n", - " wildtype_pdb_path=wildtype_pdb_path\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [], - "source": [ - "from poli_baselines.solvers.simple.random_mutation import RandomMutation\n", - "solver = RandomMutation(\n", - " black_box=f,\n", - " x0=x0,\n", - " y0=y0,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "tags": [ - "hide-output" - ] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " ********************************************\n", - " *** ***\n", - " *** FoldX 5 (c) ***\n", - " *** ***\n", - " *** code by the FoldX Consortium ***\n", - " *** ***\n", - " *** Jesper Borg, Frederic Rousseau ***\n", - " *** Joost Schymkowitz, Luis Serrano ***\n", - " *** Peter Vanhee, Erik Verschueren ***\n", - " *** Lies Baeten, Javier Delgado ***\n", - " *** and Francois Stricher ***\n", - " *** and any other of the 9! permutations ***\n", - " *** based on an original concept by ***\n", - " *** Raphael Guerois and Luis Serrano ***\n", - " ********************************************\n", - "\n", - "1 models read: 3ned_Repair.pdb\n", - "1 models read: 3ned_Repair.pdb\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "BackHbond = -178.70\n", - "SideHbond = -76.61\n", - "Energy_VdW = -267.80\n", - "Electro = -13.75\n", - "Energy_SolvP = 374.21\n", - "Energy_SolvH = -351.07\n", - "Energy_vdwclash = 6.28\n", - "energy_torsion = 7.33\n", - "backbone_vdwclash= 65.17\n", - "Entropy_sidec = 146.42\n", - "Entropy_mainc = 340.21\n", - "water bonds = 0.00\n", - "helix dipole = 0.00\n", - "loop_entropy = 0.00\n", - "cis_bond = 2.25\n", - "disulfide = 0.00\n", - "kn electrostatic= 0.00\n", - "partial covalent interactions = 0.00\n", - "Energy_Ionisation = 1.77\n", - "Entropy Complex = 0.00\n", - "-----------------------------------------------------------\n", - "Total = \t\t\t\t -9.46\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "BackHbond = -178.70\n", - "SideHbond = -76.61\n", - "Energy_VdW = -267.80\n", - "Electro = -13.75\n", - "Energy_SolvP = 374.21\n", - "Energy_SolvH = -351.07\n", - "Energy_vdwclash = 6.28\n", - "energy_torsion = 7.33\n", - "backbone_vdwclash= 65.17\n", - "Entropy_sidec = 146.42\n", - "Entropy_mainc = 340.21\n", - "water bonds = 0.00\n", - "helix dipole = 0.00\n", - "loop_entropy = 0.00\n", - "cis_bond = 2.25\n", - "disulfide = 0.00\n", - "kn electrostatic= 0.00\n", - "partial covalent interactions = 0.00\n", - "Energy_Ionisation = 1.77\n", - "Entropy Complex = 0.00\n", - "-----------------------------------------------------------\n", - "Total = \t\t\t\t -9.46\n", - "\n", - "Starting BuildModel\n", - "Reading IA119L;\n", - "Residue to Mutate ILEA119 has residue index 118\n", - "Mutating residue = ILEA119 into LEU\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Your file run OK\n", - "End time of FoldX: Fri Jan 19 09:18:49 2024\n", - "Total time spend: 8.69 seconds.\n", - "validated file \"3ned_Repair_1.pdb\" => successfully finished\n", - "Cleaning BuildModel...DONE\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " ********************************************\n", - " *** ***\n", - " *** FoldX 5 (c) ***\n", - " *** ***\n", - " *** code by the FoldX Consortium ***\n", - " *** ***\n", - " *** Jesper Borg, Frederic Rousseau ***\n", - " *** Joost Schymkowitz, Luis Serrano ***\n", - " *** Peter Vanhee, Erik Verschueren ***\n", - " *** Lies Baeten, Javier Delgado ***\n", - " *** and Francois Stricher ***\n", - " *** and any other of the 9! permutations ***\n", - " *** based on an original concept by ***\n", - " *** Raphael Guerois and Luis Serrano ***\n", - " ********************************************\n", - "\n", - "1 models read: 3ned_Repair.pdb\n", - "1 models read: 3ned_Repair.pdb\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "BackHbond = -178.70\n", - "SideHbond = -76.61\n", - "Energy_VdW = -267.80\n", - "Electro = -13.75\n", - "Energy_SolvP = 374.21\n", - "Energy_SolvH = -351.07\n", - "Energy_vdwclash = 6.28\n", - "energy_torsion = 7.33\n", - "backbone_vdwclash= 65.17\n", - "Entropy_sidec = 146.42\n", - "Entropy_mainc = 340.27\n", - "water bonds = 0.00\n", - "helix dipole = 0.00\n", - "loop_entropy = 0.00\n", - "cis_bond = 2.25\n", - "disulfide = 0.00\n", - "kn electrostatic= 0.00\n", - "partial covalent interactions = 0.00\n", - "Energy_Ionisation = 1.77\n", - "Entropy Complex = 0.00\n", - "-----------------------------------------------------------\n", - "Total = \t\t\t\t -9.41\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "BackHbond = -178.70\n", - "SideHbond = -76.61\n", - "Energy_VdW = -267.80\n", - "Electro = -13.75\n", - "Energy_SolvP = 374.21\n", - "Energy_SolvH = -351.07\n", - "Energy_vdwclash = 6.28\n", - "energy_torsion = 7.33\n", - "backbone_vdwclash= 65.17\n", - "Entropy_sidec = 146.42\n", - "Entropy_mainc = 340.27\n", - "water bonds = 0.00\n", - "helix dipole = 0.00\n", - "loop_entropy = 0.00\n", - "cis_bond = 2.25\n", - "disulfide = 0.00\n", - "kn electrostatic= 0.00\n", - "partial covalent interactions = 0.00\n", - "Energy_Ionisation = 1.77\n", - "Entropy Complex = 0.00\n", - "-----------------------------------------------------------\n", - "Total = \t\t\t\t -9.41\n", - "\n", - "Starting BuildModel\n", - "Reading NA23C;\n", - "Residue to Mutate ASNA23 has residue index 22\n", - "Mutating residue = ASNA23 into CYS\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Your file run OK\n", - "End time of FoldX: Fri Jan 19 09:18:51 2024\n", - "Total time spend: 1.53 seconds.\n", - "validated file \"3ned_Repair_1.pdb\" => successfully finished\n", - "Cleaning BuildModel...DONE\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " ********************************************\n", - " *** ***\n", - " *** FoldX 5 (c) ***\n", - " *** ***\n", - " *** code by the FoldX Consortium ***\n", - " *** ***\n", - " *** Jesper Borg, Frederic Rousseau ***\n", - " *** Joost Schymkowitz, Luis Serrano ***\n", - " *** Peter Vanhee, Erik Verschueren ***\n", - " *** Lies Baeten, Javier Delgado ***\n", - " *** and Francois Stricher ***\n", - " *** and any other of the 9! permutations ***\n", - " *** based on an original concept by ***\n", - " *** Raphael Guerois and Luis Serrano ***\n", - " ********************************************\n", - "\n", - "1 models read: 3ned_Repair.pdb\n", - "1 models read: 3ned_Repair.pdb\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "BackHbond = -178.70\n", - "SideHbond = -76.61\n", - "Energy_VdW = -267.80\n", - "Electro = -13.75\n", - "Energy_SolvP = 374.21\n", - "Energy_SolvH = -351.07\n", - "Energy_vdwclash = 6.28\n", - "energy_torsion = 7.33\n", - "backbone_vdwclash= 65.17\n", - "Entropy_sidec = 146.42\n", - "Entropy_mainc = 340.27\n", - "water bonds = 0.00\n", - "helix dipole = 0.00\n", - "loop_entropy = 0.00\n", - "cis_bond = 2.25\n", - "disulfide = 0.00\n", - "kn electrostatic= 0.00\n", - "partial covalent interactions = 0.00\n", - "Energy_Ionisation = 1.77\n", - "Entropy Complex = 0.00\n", - "-----------------------------------------------------------\n", - "Total = \t\t\t\t -9.41\n", - "\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "BackHbond = -178.70\n", - "SideHbond = -76.61\n", - "Energy_VdW = -267.80\n", - "Electro = -13.75\n", - "Energy_SolvP = 374.21\n", - "Energy_SolvH = -351.07\n", - "Energy_vdwclash = 6.28\n", - "energy_torsion = 7.33\n", - "backbone_vdwclash= 65.17\n", - "Entropy_sidec = 146.42\n", - "Entropy_mainc = 340.27\n", - "water bonds = 0.00\n", - "helix dipole = 0.00\n", - "loop_entropy = 0.00\n", - "cis_bond = 2.25\n", - "disulfide = 0.00\n", - "kn electrostatic= 0.00\n", - "partial covalent interactions = 0.00\n", - "Energy_Ionisation = 1.77\n", - "Entropy Complex = 0.00\n", - "-----------------------------------------------------------\n", - "Total = \t\t\t\t -9.41\n", - "\n", - "Starting BuildModel\n", - "Reading GA126Q;\n", - "Residue to Mutate GLYA126 has residue index 125\n", - "Mutating residue = GLYA126 into GLN\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Your file run OK\n", - "End time of FoldX: Fri Jan 19 09:18:57 2024\n", - "Total time spend: 4.86 seconds.\n", - "validated file \"3ned_Repair_1.pdb\" => successfully finished\n", - "Cleaning BuildModel...DONE\n" - ] - } - ], - "source": [ - "solver.solve(max_iter=3)" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "All y values: [array([[9.41639]]), array([[8.99477]]), array([[8.42085]]), array([[3.16703]])]\n", - "best stability: [9.41639]\n", - "Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYNTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK\n" - ] - } - ], - "source": [ - "print(f\"All y values: {solver.history['y']}\")\n", - "print(f\"best stability: {solver.get_best_performance()}\")\n", - "print(f\"Associated sequence: {''.join(solver.get_best_solution().flatten())}\")" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "poli-dev", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.18" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} \ No newline at end of file diff --git a/docs/poli-docs/_build/.jupyter_cache/executed/8d4497d872605fedd707c447b2e6c83f/base.ipynb b/docs/poli-docs/_build/.jupyter_cache/executed/4158632ea056a4b647992ecd2d975233/base.ipynb similarity index 79% rename from docs/poli-docs/_build/.jupyter_cache/executed/8d4497d872605fedd707c447b2e6c83f/base.ipynb rename to docs/poli-docs/_build/.jupyter_cache/executed/4158632ea056a4b647992ecd2d975233/base.ipynb index 1b1ff85c..00ecf988 100644 --- a/docs/poli-docs/_build/.jupyter_cache/executed/8d4497d872605fedd707c447b2e6c83f/base.ipynb +++ b/docs/poli-docs/_build/.jupyter_cache/executed/4158632ea056a4b647992ecd2d975233/base.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "['aloha', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_select', 'penalized_logp_lambo', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']\n" + "['aloha', 'dockstring', 'foldx_stability', 'gfp_select', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']\n" ] } ], @@ -27,7 +27,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']\n" + "['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'rfp_foldx_stability_and_sasa', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']\n" ] } ], @@ -51,7 +51,7 @@ "source": [ "from poli import objective_factory\n", "\n", - "problem_info, f, x0, y0, _ = objective_factory.create(name=\"white_noise\")" + "f, x0, y0 = objective_factory.create(name=\"white_noise\")" ] }, { @@ -59,12 +59,20 @@ "execution_count": 4, "metadata": {}, "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n", + " from .autonotebook import tqdm as notebook_tqdm\n" + ] + }, { "name": "stdout", "output_type": "stream", "text": [ "x0: [['1' '2' '3']]\n", - "y0: [[0.57433265]]\n" + "y0: [[-1.16173153]]\n" ] } ], @@ -89,7 +97,7 @@ { "data": { "text/plain": [ - "array([['1', '4', '3']], dtype=')" + "(PosixPath('/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/101m.pdb'),\n", + " )" ] }, "execution_count": 2, @@ -123,77 +123,77 @@ "name": "stderr", "output_type": "stream", "text": [ - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=N) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=N) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CA) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CA) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=C) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=C) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=O) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=O) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CB) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CB) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'S' for Atom (name=SD) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'S' for Atom (name=SD) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE3) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE3) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ3) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ3) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CH2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CH2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NZ) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NZ) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG1) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG1) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OH) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OH) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND2) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND2) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n", - "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OXT) with given element ''\n", + "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OXT) with given element ''\n", " warnings.warn(msg, PDBConstructionWarning)\n" ] } @@ -324,7 +324,7 @@ "text": [ " ********************************************\n", " *** ***\n", - " *** FoldX 4 (c) ***\n", + " *** FoldX 5 (c) ***\n", " *** ***\n", " *** code by the FoldX Consortium ***\n", " *** ***\n", @@ -338,6 +338,7 @@ " *** Raphael Guerois and Luis Serrano ***\n", " ********************************************\n", "\n", + "1 models read: 101m_Repair.pdb\n", "1 models read: 101m_Repair.pdb\n" ] }, @@ -375,6 +376,30 @@ "name": "stdout", "output_type": "stream", "text": [ + "\n", + "BackHbond = -142.58\n", + "SideHbond = -48.61\n", + "Energy_VdW = -179.63\n", + "Electro = -8.33\n", + "Energy_SolvP = 245.28\n", + "Energy_SolvH = -238.89\n", + "Energy_vdwclash = 3.42\n", + "energy_torsion = 6.70\n", + "backbone_vdwclash= 158.16\n", + "Entropy_sidec = 105.87\n", + "Entropy_mainc = 231.69\n", + "water bonds = 0.00\n", + "helix dipole = -8.75\n", + "loop_entropy = 0.00\n", + "cis_bond = 0.00\n", + "disulfide = 0.00\n", + "kn electrostatic= 0.00\n", + "partial covalent interactions = 0.00\n", + "Energy_Ionisation = 1.56\n", + "Entropy Complex = 0.00\n", + "-----------------------------------------------------------\n", + "Total = \t\t\t\t -32.28\n", + "\n", "Starting BuildModel\n", "Reading MA0G;\n", "Residue to Mutate META0 has residue index 0\n", @@ -386,8 +411,8 @@ "output_type": "stream", "text": [ "Your file run OK\n", - "End time of FoldX: Fri Dec 22 12:10:14 2023\n", - "Total time spend: 20.63 seconds.\n", + "End time of FoldX: Wed Feb 7 16:44:52 2024\n", + "Total time spend: 22.96 seconds.\n", "validated file \"101m_Repair_1.pdb\" => successfully finished\n", "Cleaning BuildModel...DONE\n" ] @@ -395,7 +420,7 @@ { "data": { "text/plain": [ - "CompletedProcess(args=['/Users/sjt972/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/sjt972/Projects/protein-optimization-docs/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)" + "CompletedProcess(args=['/Users/sjt972/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)" ] }, "execution_count": 11, @@ -447,7 +472,22 @@ "cell_type": "code", "execution_count": 13, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/var/folders/l3/qk9dx6g958765kmn_2wn34t00000gn/T/ipykernel_25734/1758354106.py:1: DeprecationWarning: \n", + "Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),\n", + "(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)\n", + "but was not found to be installed on your system.\n", + "If this would cause problems for you,\n", + "please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466\n", + " \n", + " import pandas as pd\n" + ] + } + ], "source": [ "import pandas as pd\n", "\n", diff --git a/docs/poli-docs/_build/.jupyter_cache/executed/f2885123d5acde20c7d317555d2324d1/base.ipynb b/docs/poli-docs/_build/.jupyter_cache/executed/f2885123d5acde20c7d317555d2324d1/base.ipynb deleted file mode 100644 index 7b6601a0..00000000 --- a/docs/poli-docs/_build/.jupyter_cache/executed/f2885123d5acde20c7d317555d2324d1/base.ipynb +++ /dev/null @@ -1,164 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "# No output: we don't have it installed.\n", - "!pip freeze | grep dockstring" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "poli 🧪: creating an isolated black box function.\n", - "poli 🧪: starting the isolated objective process.\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n", - " warnings.warn(\n" - ] - } - ], - "source": [ - "from poli import create\n", - "\n", - "problem_info, f, x0, y0, _ = create(\n", - " name=\"dockstring\",\n", - " target_name=\"drd2\" # The target protein.\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "ExternalBlackBox(L=inf, num_evaluations=0)\n" - ] - } - ], - "source": [ - "print(f)" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n", - " warnings.warn(\n" - ] - }, - { - "data": { - "text/plain": [ - "array([[11.9]])" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "f(x0)" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "ExternalBlackBox(L=inf, num_evaluations=1)\n" - ] - } - ], - "source": [ - "print(f)" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "poli 🧪: Creating the objective from the repository.\n" - ] - } - ], - "source": [ - "problem_info, f_logp, x0_logp, y0_logp, _ = create(\n", - " name=\"rdkit_logp\"\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "LogPBlackBox(L=inf, num_evaluations=1)\n" - ] - } - ], - "source": [ - "print(f_logp)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "poli-docs", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.18" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} \ No newline at end of file diff --git a/docs/poli-docs/_build/.jupyter_cache/global.db b/docs/poli-docs/_build/.jupyter_cache/global.db index 4b2ca44b37a830a7c0264d035cdc3d610410ee93..5cc0cdfb9e867f14b3cf9383fe70cc9e97d83241 100644 GIT binary patch literal 40960 zcmeHQ&2!tv6{jrOj@igcbMe9B$&Q>EQz=Cf9|S)X*<}@_Rck4ZEoYK?Tnq?+5+Zys z04SNsq*J=R_L7;Ndg%1jnO=JAvC~ukh~_Woq0>VSo$00T?E)kq5~OU(`CNJ|0=tWS z@BQ}e+r{p_#|Q7;wL+70Jm1kmBIRDmEiB}INJuW1dlmlY;eY&Dgo~y42EG>(*IAdZ z=1QG^EwB7Hcj@In=2mX4{A2mwSHF1qkIR3{dVr^M1ULd50geDifFr;W;0SO8I0D~c z1fE{Mc=_7(>kGeG4z;#zx@}$4596;(TlcqH``cu{^`pDnB+4U&{FUwz+1cCQ{_*yG zviHtD*?V~RZjt1#9BRSgk=ZBjweD~Iq;FK_yg{DE?0w(u&cDGZsG+j4?AS?IY{hi&`{SU~`wm%?+?$H`n_i%6L-G|$x z5Q(vtUt7O)>00ahLe6px^GWcL4exTQ)(bs)uSS5VLUeKY>Ehz$Yp=bw@au;Wm|frd z(9}b>9bGJ)0yIjV0_jx5Kzu_rVnou?gXm#EkxHeTPfUIE$V?DJU(?ODrXP|0?f3Vw z_%z^vSpZE~x^!*(wQSHLp%J#|^5Wpe!sTl>ZY(@yS_rI%mV1CA(C-T=*y7YFsI7t) zt`3z*Qqo#@tl2$ts6^8QqV<4CMaD2DJ~qpKA?%wNZW; 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poli.core.abstract_black_box.AbstractBlackBox +
+observer_info#
+

The information given by the observer after initialization.

+
+
Type
+

object or None

+
+
+
+
parallelize#
@@ -682,7 +693,7 @@

poli.core.abstract_black_box.AbstractBlackBoxProblemSetupInformation) – The problem setup information object.

  • batch_size (int, optional) – The batch size for parallel execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize the execution, by default False.

    • -

  • num_workers (int, optional) – The number of workers for parallel execution, by default None.

    • +

  • num_workers (int, optional) – The number of workers for parallel execution, by default we use half the available CPUs.

  • evaluation_budget (int, optional) – The maximum number of evaluations allowed for the black box function, by default float(“inf”).

    • diff --git a/docs/poli-docs/_build/html/_autosummary/poli.core.abstract_black_box.NegativeBlackBox.html b/docs/poli-docs/_build/html/_autosummary/poli.core.abstract_black_box.NegativeBlackBox.html index 232201b7..bc2df87b 100644 --- a/docs/poli-docs/_build/html/_autosummary/poli.core.abstract_black_box.NegativeBlackBox.html +++ b/docs/poli-docs/_build/html/_autosummary/poli.core.abstract_black_box.NegativeBlackBox.html @@ -561,7 +561,7 @@

    poli.core.abstract_black_box.NegativeBlackBoxProblemSetupInformation) – The problem setup information object.

  • batch_size (int, optional) – The batch size for parallel execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize the execution, by default False.

    • -

  • num_workers (int, optional) – The number of workers for parallel execution, by default None.

    • +

  • num_workers (int, optional) – The number of workers for parallel execution, by default we use half the available CPUs.

  • evaluation_budget (int, optional) – The maximum number of evaluations allowed for the black box function, by default float(“inf”).

    • diff --git a/docs/poli-docs/_build/html/_autosummary/poli.core.util.files.download_files_from_github.download_file_from_github_repository.html b/docs/poli-docs/_build/html/_autosummary/poli.core.util.files.download_files_from_github.download_file_from_github_repository.html index 88a23795..52bf7ab7 100644 --- a/docs/poli-docs/_build/html/_autosummary/poli.core.util.files.download_files_from_github.download_file_from_github_repository.html +++ b/docs/poli-docs/_build/html/_autosummary/poli.core.util.files.download_files_from_github.download_file_from_github_repository.html @@ -544,7 +544,7 @@

    poli.core.util.files.download_files_from_github.download_file_from_github_re

    poli.core.util.files.download_files_from_github.download_file_from_github_repository#

    -poli.core.util.files.download_files_from_github.download_file_from_github_repository(repository_name: str, file_path_in_repository: str, download_path_for_file: str, tag: str = 'master', commit_sha: Optional[str] = None, exist_ok: bool = False, verbose: bool = False, strict: bool = True) → None#
    +poli.core.util.files.download_files_from_github.download_file_from_github_repository(repository_name: str, file_path_in_repository: str, download_path_for_file: str, tag: str = 'master', commit_sha: Optional[str] = None, exist_ok: bool = False, parent_folders_exist_ok: bool = True, verbose: bool = False, strict: bool = True) → None#

    Download a file from a Github repository.

    Parameters
    @@ -555,6 +555,7 @@

    poli.core.util.files.download_files_from_github.download_file_from_github_re

  • tag (str, optional) – tag or branch to download, defaults to master

  • sha (str, optional) – sha of commit to download, overwrites tag if specified

  • exists_ok (bool, optional) – whether to overwrite existing files

    • +

  • parent_folders_exist_ok (bool, optional) – whether to create parent folders if they do not exist

  • verbose (bool, optional) – whether to print progress

  • strict (bool, optional) – whether to raise exceptions on errors

    • @@ -566,6 +567,8 @@

    poli.core.util.files.download_files_from_github.download_file_from_github_re GITHUB_TOKEN_FOR_POLI if it exists. If it does not exist, it will try to download without it. Note that the rate limit is 60 requests per hour for anonymous requests.

    +

    To create a GitHub token like this, follow the instructions here: +https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token

    diff --git a/docs/poli-docs/_build/html/_autosummary/poli.objective_factory.create.html b/docs/poli-docs/_build/html/_autosummary/poli.objective_factory.create.html index 76fdd6ab..532403dd 100644 --- a/docs/poli-docs/_build/html/_autosummary/poli.objective_factory.create.html +++ b/docs/poli-docs/_build/html/_autosummary/poli.objective_factory.create.html @@ -544,14 +544,14 @@

    poli.objective_factory.create

    poli.objective_factory.create#

    -poli.objective_factory.create(name: str, *, seed: Optional[int] = None, caller_info: Optional[dict] = None, observer: Optional[AbstractObserver] = None, force_register: bool = True, force_isolation: bool = False, batch_size: Optional[int] = None, parallelize: bool = False, num_workers: Optional[int] = None, evaluation_budget: int = inf, quiet: bool = False, **kwargs_for_factory) → Tuple[ProblemSetupInformation, AbstractBlackBox, ndarray, ndarray, object]#
    +poli.objective_factory.create(name: str, *, seed: Optional[int] = None, observer_init_info: Optional[dict] = None, observer: Optional[AbstractObserver] = None, force_register: bool = True, force_isolation: bool = False, batch_size: Optional[int] = None, parallelize: bool = False, num_workers: Optional[int] = None, evaluation_budget: int = inf, quiet: bool = False, **kwargs_for_factory) → Tuple[ProblemSetupInformation, AbstractBlackBox, ndarray, ndarray, object]#

    Instantiantes a black-box function by calling the create method of the associated factory.

    Parameters
    diff --git a/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_cbas.register.GFPCBasBlackBox.html b/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_cbas.register.GFPCBasBlackBox.html index f392f893..ae47f490 100644 --- a/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_cbas.register.GFPCBasBlackBox.html +++ b/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_cbas.register.GFPCBasBlackBox.html @@ -555,7 +555,7 @@

    poli.objective_repository.gfp_cbas.register.GFPCBasBlackBoxProblemSetupInformation) – The problem setup information object.

  • batch_size (int, optional) – The batch size for parallel execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize the execution, by default False.

    • -

  • num_workers (int, optional) – The number of workers for parallel execution, by default None.

    • +

  • num_workers (int, optional) – The number of workers for parallel execution, by default we use half the available CPUs.

  • evaluation_budget (int, optional) – The maximum number of evaluations allowed for the black box function, by default float(“inf”).

    • diff --git a/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_select.register.GFPBlackBox.html b/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_select.register.GFPBlackBox.html index 550de5ec..b235a7c0 100644 --- a/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_select.register.GFPBlackBox.html +++ b/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.gfp_select.register.GFPBlackBox.html @@ -555,7 +555,7 @@

    poli.objective_repository.gfp_select.register.GFPBlackBoxProblemSetupInformation) – The problem setup information object.

  • batch_size (int, optional) – The batch size for parallel execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize the execution, by default False.

    • -

  • num_workers (int, optional) – The number of workers for parallel execution, by default None.

    • +

  • num_workers (int, optional) – The number of workers for parallel execution, by default we use half the available CPUs.

  • evaluation_budget (int, optional) – The maximum number of evaluations allowed for the black box function, by default float(“inf”).

    • diff --git a/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.toy_continuous_problem.register.ToyContinuousBlackBox.html b/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.toy_continuous_problem.register.ToyContinuousBlackBox.html index f1ca9c73..f41041f5 100644 --- a/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.toy_continuous_problem.register.ToyContinuousBlackBox.html +++ b/docs/poli-docs/_build/html/_autosummary/poli.objective_repository.toy_continuous_problem.register.ToyContinuousBlackBox.html @@ -643,7 +643,7 @@

    poli.objective_repository.toy_continuous_problem.register.ToyContinuousBlack

  • info (ProblemSetupInformation) – The problem setup information object.

  • batch_size (int, optional) – The batch size for parallel execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize the execution, by default False.

    • -

  • num_workers (int, optional) – The number of workers for parallel execution, by default None.

    • +

  • num_workers (int, optional) – The number of workers for parallel execution, by default we use half the available CPUs.

  • evaluation_budget (int, optional) – The maximum number of evaluations allowed for the black box function, by default float(“inf”).

    • diff --git a/docs/poli-docs/_build/html/_sources/contributing/a_new_problem.md b/docs/poli-docs/_build/html/_sources/contributing/a_new_problem.md index 748987e3..3c22e099 100644 --- a/docs/poli-docs/_build/html/_sources/contributing/a_new_problem.md +++ b/docs/poli-docs/_build/html/_sources/contributing/a_new_problem.md @@ -233,7 +233,7 @@ If you can find your problem in this list, then you're set! You should be able t ```python from poli import objective_factory -problem_info, f, x0, y0, _ = objective_factory.create( +f, x0, y0 = objective_factory.create( name="your_problem", ..., your_arg_1=..., # <-- Keywords you (maybe) needed diff --git a/docs/poli-docs/_build/html/_sources/getting_started/getting_started.md b/docs/poli-docs/_build/html/_sources/getting_started/getting_started.md index 2a6ec5c3..a8b83b03 100644 --- a/docs/poli-docs/_build/html/_sources/getting_started/getting_started.md +++ b/docs/poli-docs/_build/html/_sources/getting_started/getting_started.md @@ -128,7 +128,7 @@ Let's write a small script that creates an instance of `white_noise` from the re import numpy as np from poli import objective_factory -problem_info, f, x0, y0, run_info = objective_factory.create(name="white_noise") +f, x0, y0 = objective_factory.create(name="white_noise") x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. for _ in range(5): diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/RaSP.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/RaSP.md index 9bd22f1b..5457ca88 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/RaSP.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/RaSP.md @@ -36,7 +36,7 @@ Follow that with conda activate poli__rasp ``` -Supposing you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: +Assuming you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: ```python from pathlib import Path @@ -53,7 +53,7 @@ if __name__ == "__main__": # You could have more if you want. ] - problem_info, f_rasp, x0, y0, _ = objective_factory.create( + f_rasp, x0, y0 = objective_factory.create( name="rasp", wildtype_pdb_path=wildtype_pdb_paths_for_rasp, ) @@ -79,7 +79,7 @@ if __name__ == "__main__": :::{tab-item} In isolation -Supposing you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: +Assuming you have [`3ned.pdb`](https://www.rcsb.org/structure/3ned) in the same directory as this script: ```python from pathlib import Path @@ -96,7 +96,7 @@ if __name__ == "__main__": # You could have more if you want. ] - problem_info, f_rasp, x0, y0, _ = objective_factory.create( + f_rasp, x0, y0 = objective_factory.create( name="rasp", wildtype_pdb_path=wildtype_pdb_paths_for_rasp, ) diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/aloha.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/aloha.md index 085865b0..0266d92b 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/aloha.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/aloha.md @@ -19,7 +19,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="aloha") +f, x0, y0 = objective_factory.create(name="aloha") # Example input: x = np.array([["A", "L", "O", "O", "F"]]) # must be of shape [b, L], in this case [1, 5]. diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/dockstring.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/dockstring.md index 90ee2eaf..79071730 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/dockstring.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/dockstring.md @@ -76,7 +76,7 @@ import numpy as np from poli import objective_factory if __name__ == "__main__": - problem_info, f, x0, y0, _ = objective_factory.create( + f, x0, y0 = objective_factory.create( name="dockstring", target_name="DRD2", string_representation="SMILES", diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/drd3_docking.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/drd3_docking.md index b11a21a1..711ac0bc 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/drd3_docking.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/drd3_docking.md @@ -85,7 +85,7 @@ Running this objective function will create an `./oracle` folder on your working ::::{tab-set} -:::{tab-item} (Isolated) in the `poli__lambo` environment +:::{tab-item} (Isolated) in the `poli__tdc` environment After the setup described above, you can simply run the following code from @@ -93,7 +93,7 @@ After the setup described above, you can simply run the following code from from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="drd3_docking", force_register=True ) diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_rfp_lambo.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_rfp_lambo.md index 4856ed92..8bbd363c 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_rfp_lambo.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_rfp_lambo.md @@ -16,7 +16,7 @@ We need you to have `foldx` installed, and available in your home directory. We ### Python environment -We expect you to have [cloned and installed the `lambo` repository](https://github.com/samuelstanton/lambo). Since there are some files we can't install automatically using `pip install git+...`, we ask you to create a `conda` environment for the lambo tasks: +We recommend that you have [cloned and installed the `lambo` repository](https://github.com/samuelstanton/lambo). Since there are some files we can't install automatically using `pip install git+...`, we recommend that you create a `conda` environment for the lambo tasks: ``` # From the root of the poli repository @@ -44,6 +44,13 @@ In particular, we need Make sure the data is avaliable. +:::{admonition} We can install `lambo` automatically +:class: dropdown + +These steps can be skipped. If so, we will install LaMBO automatically and download the relevant files using `PyGithub`. That being said, the API of GitHub limits queries if you are doing anonymous queries. If you decide to skip installing lambo, we recommend that you add an environment variable called `GITHUB_TOKEN_FOR_POLI` whose value is a personal token. [See how to create one here.](https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token) + +::: + ## How to run You can only run this objective function either in the `poli__lambo` environment, or as an isolated process (which runs this environment underneath). @@ -62,8 +69,8 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( - name="foldx_rfp", +f, x0, y0 = objective_factory.create( + name="foldx_rfp_lambo", ) # Example input: diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_sasa.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_sasa.md index 93364dae..14193a97 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_sasa.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_sasa.md @@ -62,7 +62,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_sasa", wildtype_pdb_file=wildtype_pdb_file ) @@ -91,7 +91,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_sasa", wildtype_pdb_file=wildtype_pdb_file, force_register=True, diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_stability.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_stability.md index ee3c6cc8..005ca855 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_stability.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/foldx_stability.md @@ -61,7 +61,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_stability", wildtype_pdb_file=wildtype_pdb_file ) @@ -90,7 +90,7 @@ from poli import objective_factory wildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_stability", wildtype_pdb_file=wildtype_pdb_file, force_register=True, diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/penalized_logp_lambo.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/penalized_logp_lambo.md index c6c46e52..cfef640e 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/penalized_logp_lambo.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/penalized_logp_lambo.md @@ -57,7 +57,7 @@ import numpy as np from poli import objective_factory # Using create -problem_info, f, x0, y0, _ = objective_factory.create(name="penalized_logp_lambo") +f, x0, y0 = objective_factory.create(name="penalized_logp_lambo") # An example input print(x0) @@ -77,10 +77,3 @@ f.terminate() - `penalized: bool = True`. Whether we are evaluating penalized logP or not. - `string_representation: str = "SMILES"`. Can be either `"SMILES"` or `"SELFIES"`. - - diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_logp.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_logp.md index 64d1653f..529b497a 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_logp.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_logp.md @@ -33,7 +33,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_logp", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, @@ -58,7 +58,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_logp", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_qed.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_qed.md index cb8e5e21..e0ed3622 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_qed.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/rdkit_qed.md @@ -32,7 +32,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_qed", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, @@ -57,7 +57,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_qed", alphabet=alphabet, string_representation="SELFIES", # Can be either SMILES or SELFIES diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/sa_tdc.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/sa_tdc.md index 70b3d5fa..409d6dbe 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/sa_tdc.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/sa_tdc.md @@ -10,20 +10,9 @@ This objective function computes the synthetic accesibility of a small molecule ## Prerequisites -### Create the `poli__lambo` environment - -#### Create the environment from the yml file - -This can easily be done by running - -```bash -# From the base of the poli repo -conda env create --file src/poli/objective_repository/sa_tdc/environment.yml -``` - ## How to run -You can only run this objective function either in the `poli__lambo` environment, or as an isolated process (which runs this environment underneath). +You can only run this objective function either in the `poli__tdc` environment, or as an isolated process (which runs this environment underneath). :::{warning} Running this objective function will create an `./oracle` folder on your working directory, where it will download the relevant files for the oracle to work. @@ -31,7 +20,7 @@ Running this objective function will create an `./oracle` folder on your working ::::{tab-set} -:::{tab-item} (Isolated) in the `poli__lambo` environment +:::{tab-item} (Isolated) in the `poli__tdc` environment After the setup described above, you can simply run the following code from @@ -43,7 +32,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="sa_tdc", force_register=True ) diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/template.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/template.md index f792a0c9..9a280570 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/template.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/template.md @@ -25,7 +25,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="problem_name") +f, x0, y0 = objective_factory.create(name="problem_name") # Example input: x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/toy_continuous_problems.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/toy_continuous_problems.md index f2aec6f3..c371ae0e 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/toy_continuous_problems.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/toy_continuous_problems.md @@ -46,7 +46,7 @@ function_name = "ackley_function_01" n_dimensions = 2 # it's 2 by default. # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="toy_continuous_problem", function_name=function_name, n_dimensions=n_dimensions, # For some, this can be arbitrary. @@ -65,7 +65,7 @@ print(f(x)) # Should be [[0.0]] in this example Some optimization algorithms (like [LineBO](https://arxiv.org/abs/1902.03229) or [SAASBO](https://proceedings.mlr.press/v161/eriksson21a.html)) rely on the assumption that there is a _low intrinsic dimensionality_ to the problem. Roughly speaking, this means that only a subset of the variables are actually relevant to the problem in question. This `poli` objective allows you to create such problems. For example, consider `camelback_2d` (which is usually only defined in two dimensions). You can embed this function into, say, 30 dimensions by creating the objective as follows: ```python -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="toy_continuous_problem", function_name="camelback_2d", embed_in=30, # This will create a function that takes 30d input values diff --git a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/white_noise.md b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/white_noise.md index a9198eb8..e8245b6d 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/white_noise.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/objective_repository/white_noise.md @@ -20,7 +20,7 @@ import numpy as np from poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="white_noise") +f, x0, y0 = objective_factory.create(name="white_noise") # Example input: x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. diff --git a/docs/poli-docs/_build/html/_sources/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb b/docs/poli-docs/_build/html/_sources/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb index 3d633361..49ab6619 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb +++ b/docs/poli-docs/_build/html/_sources/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb @@ -55,7 +55,7 @@ ], "source": [ "from poli.core.registry import get_problems\n", - "get_problems(include_repository=True)" + "get_problems(only_available=False)" ] }, { @@ -249,7 +249,7 @@ "source": [ "from poli import objective_factory\n", "\n", - "problem_info, f, x0, y0, run_info = objective_factory.create(\n", + "f, x0, y0 = objective_factory.create(\n", " name=\"foldx_stability\",\n", " caller_info=None,\n", " observer=None,\n", diff --git a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/defining_an_observer.ipynb b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/defining_an_observer.ipynb index a0badd16..c4d23c3f 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/defining_an_observer.ipynb +++ b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/defining_an_observer.ipynb @@ -304,13 +304,33 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": { "tags": [ "hide-output" ] }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "poli 🧪: Creating the objective from the repository.\n", + "poli 🧪: initializing the observer.\n" + ] + }, + { + "ename": "ValueError", + "evalue": "too many values to unpack (expected 3)", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[6], line 7\u001b[0m\n\u001b[1;32m 4\u001b[0m observer \u001b[38;5;241m=\u001b[39m SimpleObserver()\n\u001b[1;32m 6\u001b[0m \u001b[38;5;66;03m# We instantiate the objective function\u001b[39;00m\n\u001b[0;32m----> 7\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m objective_factory\u001b[38;5;241m.\u001b[39mcreate(\n\u001b[1;32m 8\u001b[0m name\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124maloha\u001b[39m\u001b[38;5;124m\"\u001b[39m,\n\u001b[1;32m 9\u001b[0m observer\u001b[38;5;241m=\u001b[39mobserver,\n\u001b[1;32m 10\u001b[0m )\n", + "\u001b[0;31mValueError\u001b[0m: too many values to unpack (expected 3)" + ] + } + ], "source": [ "from poli import objective_factory\n", "\n", @@ -318,7 +338,7 @@ "observer = SimpleObserver()\n", "\n", "# We instantiate the objective function\n", - "problem_info, f, x0, y0, _ = objective_factory.create(\n", + "f, x0, y0 = objective_factory.create(\n", " name=\"aloha\",\n", " observer=observer,\n", ")" @@ -448,7 +468,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.17" + "version": "3.9.18" }, "orig_nbformat": 4 }, diff --git a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/intro_to_poli.ipynb b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/intro_to_poli.ipynb index b044d5da..1aff5cb7 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/intro_to_poli.ipynb +++ b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/intro_to_poli.ipynb @@ -128,7 +128,7 @@ "source": [ "from poli import objective_factory\n", "\n", - "problem_info, f, x0, y0, _ = objective_factory.create(name=\"white_noise\")" + "f, x0, y0 = objective_factory.create(name=\"white_noise\")" ] }, { diff --git a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/isolation.ipynb b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/isolation.ipynb index b9ad64f2..c7366580 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/isolation.ipynb +++ b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/isolation.ipynb @@ -1 +1 @@ -{"cells":[{"cell_type":"markdown","metadata":{},"source":["# Isolating black box objective functions"]},{"cell_type":"markdown","metadata":{"vscode":{"languageId":"plaintext"}},"source":["Each black-box objective function in `poli` lives inside a `conda` environment. For example:\n","- the `foldx` stability objective lives inside `poli__protein`, which has `biopython`, `pdb-tools` and other libraries that are required to interface well with proteins and their representations.\n","- the `dockstring` objective lives inside `poli__dockstring`, which includes babel as part of its installation.\n","\n","There are two ways of running objective functions: **having the right dependencies**, or **in isolation**."]},{"cell_type":"markdown","metadata":{},"source":["## Running objective functions in isolation"]},{"cell_type":"markdown","metadata":{},"source":["Let's say that your current environment doesn't have the package `dockstring` installed. You can still run the objective function:"]},{"cell_type":"code","execution_count":3,"metadata":{},"outputs":[],"source":["# No output: we don't have it installed.\n","!pip freeze | grep dockstring"]},{"cell_type":"code","execution_count":7,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: creating an isolated black box function.\n","poli 🧪: starting the isolated objective process.\n"]},{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]}],"source":["from poli import create\n","\n","problem_info, f, x0, y0, _ = create(\n"," name=\"dockstring\",\n"," target_name=\"drd2\" # The target protein.\n",")"]},{"cell_type":"markdown","metadata":{},"source":["As you can see, `poli` warns us that it is creating the conda environment associated with the black box function, and it is creating an isolated process where the objective can be run.\n","\n","This can be verified by checking the type of `f`:"]},{"cell_type":"code","execution_count":8,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=0)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["This black box is an `ExternalBlackBox`, meaning that it is listening to an isolated process running `python` inside the `poli__dockstring` environment."]},{"cell_type":"markdown","metadata":{},"source":["We can still evaluate `f` like normal:"]},{"cell_type":"code","execution_count":10,"metadata":{},"outputs":[{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]},{"data":{"text/plain":["array([[11.9]])"]},"execution_count":10,"metadata":{},"output_type":"execute_result"}],"source":["f(x0)"]},{"cell_type":"code","execution_count":11,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["## When you have the right dependencies..."]},{"cell_type":"markdown","metadata":{},"source":["However, when you have the right dependencies, the `create` method returns the actual objective function. Let's use for example `rdkit_logp`:"]},{"cell_type":"code","execution_count":12,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: Creating the objective from the repository.\n"]}],"source":["problem_info, f_logp, x0_logp, y0_logp, _ = create(\n"," name=\"rdkit_logp\"\n",")"]},{"cell_type":"markdown","metadata":{},"source":["Now, if we print `f_logp`, we can see that the create method returned the actual objective black box."]},{"cell_type":"code","execution_count":13,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["LogPBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f_logp)"]},{"cell_type":"markdown","metadata":{},"source":["## Conclusions"]},{"cell_type":"markdown","metadata":{},"source":["- `poli` is able to instantiate objective functions inside isolated environments.\n","- If the dependencies are met, the objective function is created directly instead."]},{"cell_type":"markdown","metadata":{},"source":["## Read more"]},{"cell_type":"markdown","metadata":{},"source":["You can check the individual dependencies of each black box inside their implementation, or in [their documentation](../objective_repository/all_objectives.md)."]}],"metadata":{"kernelspec":{"display_name":"poli-docs","language":"python","name":"python3"},"language_info":{"codemirror_mode":{"name":"ipython","version":3},"file_extension":".py","mimetype":"text/x-python","name":"python","nbconvert_exporter":"python","pygments_lexer":"ipython3","version":"3.9.18"}},"nbformat":4,"nbformat_minor":2} +{"cells":[{"cell_type":"markdown","metadata":{},"source":["# Isolating black box objective functions"]},{"cell_type":"markdown","metadata":{"vscode":{"languageId":"plaintext"}},"source":["Each black-box objective function in `poli` lives inside a `conda` environment. For example:\n","- the `foldx` stability objective lives inside `poli__protein`, which has `biopython`, `pdb-tools` and other libraries that are required to interface well with proteins and their representations.\n","- the `dockstring` objective lives inside `poli__dockstring`, which includes babel as part of its installation.\n","\n","There are two ways of running objective functions: **having the right dependencies**, or **in isolation**."]},{"cell_type":"markdown","metadata":{},"source":["## Running objective functions in isolation"]},{"cell_type":"markdown","metadata":{},"source":["Let's say that your current environment doesn't have the package `dockstring` installed. You can still run the objective function:"]},{"cell_type":"code","execution_count":3,"metadata":{},"outputs":[],"source":["# No output: we don't have it installed.\n","!pip freeze | grep dockstring"]},{"cell_type":"code","execution_count":7,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: creating an isolated black box function.\n","poli 🧪: starting the isolated objective process.\n"]},{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]}],"source":["from poli import create\n","\n","f, x0, y0 = create(\n"," name=\"dockstring\",\n"," target_name=\"drd2\" # The target protein.\n",")"]},{"cell_type":"markdown","metadata":{},"source":["As you can see, `poli` warns us that it is creating the conda environment associated with the black box function, and it is creating an isolated process where the objective can be run.\n","\n","This can be verified by checking the type of `f`:"]},{"cell_type":"code","execution_count":8,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=0)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["This black box is an `ExternalBlackBox`, meaning that it is listening to an isolated process running `python` inside the `poli__dockstring` environment."]},{"cell_type":"markdown","metadata":{},"source":["We can still evaluate `f` like normal:"]},{"cell_type":"code","execution_count":10,"metadata":{},"outputs":[{"name":"stderr","output_type":"stream","text":["/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n"," warnings.warn(\n"]},{"data":{"text/plain":["array([[11.9]])"]},"execution_count":10,"metadata":{},"output_type":"execute_result"}],"source":["f(x0)"]},{"cell_type":"code","execution_count":11,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["ExternalBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f)"]},{"cell_type":"markdown","metadata":{},"source":["## When you have the right dependencies..."]},{"cell_type":"markdown","metadata":{},"source":["However, when you have the right dependencies, the `create` method returns the actual objective function. Let's use for example `rdkit_logp`:"]},{"cell_type":"code","execution_count":12,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["poli 🧪: Creating the objective from the repository.\n"]}],"source":["f_logp, x0_logp, y0_logp = create(\n"," name=\"rdkit_logp\"\n",")"]},{"cell_type":"markdown","metadata":{},"source":["Now, if we print `f_logp`, we can see that the create method returned the actual objective black box."]},{"cell_type":"code","execution_count":13,"metadata":{},"outputs":[{"name":"stdout","output_type":"stream","text":["LogPBlackBox(L=inf, num_evaluations=1)\n"]}],"source":["print(f_logp)"]},{"cell_type":"markdown","metadata":{},"source":["## Conclusions"]},{"cell_type":"markdown","metadata":{},"source":["- `poli` is able to instantiate objective functions inside isolated environments.\n","- If the dependencies are met, the objective function is created directly instead."]},{"cell_type":"markdown","metadata":{},"source":["## Read more"]},{"cell_type":"markdown","metadata":{},"source":["You can check the individual dependencies of each black box inside their implementation, or in [their documentation](../objective_repository/all_objectives.md)."]}],"metadata":{"kernelspec":{"display_name":"poli-docs","language":"python","name":"python3"},"language_info":{"codemirror_mode":{"name":"ipython","version":3},"file_extension":".py","mimetype":"text/x-python","name":"python","nbconvert_exporter":"python","pygments_lexer":"ipython3","version":"3.9.18"}},"nbformat":4,"nbformat_minor":2} diff --git a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/optimizing_an_objective_function.md b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/optimizing_an_objective_function.md index 07c4fa33..f1c71b45 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/optimizing_an_objective_function.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/optimizing_an_objective_function.md @@ -49,7 +49,7 @@ if __name__ == "__main__": assert "our_aloha" in get_problems() # Creating an instance of the problem - problem_info, f, x0, y0, run_info = objective_factory.create( + f, x0, y0 = objective_factory.create( name="our_aloha", caller_info=None, observer=None ) diff --git a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/registering_an_objective_function.md b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/registering_an_objective_function.md index 3177730b..bff6c506 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli/the_basics/registering_an_objective_function.md +++ b/docs/poli-docs/_build/html/_sources/using_poli/the_basics/registering_an_objective_function.md @@ -205,7 +205,7 @@ from poli import objective_factory if __name__ == "__main__": # Creating an instance of the problem - problem_info, f, x0, y0, run_info = objective_factory.create( + f, x0, y0 = objective_factory.create( name="our_aloha", caller_info=None, observer=None ) print(x0, y0) diff --git a/docs/poli-docs/_build/html/_sources/using_poli_baselines/bayesian_optimization.md b/docs/poli-docs/_build/html/_sources/using_poli_baselines/bayesian_optimization.md index c6c07c30..530a3686 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli_baselines/bayesian_optimization.md +++ b/docs/poli-docs/_build/html/_sources/using_poli_baselines/bayesian_optimization.md @@ -17,7 +17,7 @@ from poli import objective_factory from poli_baselines.solvers import VanillaBayesianOptimization -problem_info, f_ackley, _, _, _ = objective_factory.create( +f_ackley, _, _ = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=2, diff --git a/docs/poli-docs/_build/html/_sources/using_poli_baselines/line_bayesian_optimization.md b/docs/poli-docs/_build/html/_sources/using_poli_baselines/line_bayesian_optimization.md index 7f11ba72..cfa886cd 100644 --- a/docs/poli-docs/_build/html/_sources/using_poli_baselines/line_bayesian_optimization.md +++ b/docs/poli-docs/_build/html/_sources/using_poli_baselines/line_bayesian_optimization.md @@ -17,7 +17,7 @@ from poli import objective_factory from poli_baselines.solvers import LineBO -problem_info, f_ackley, _, _, _ = objective_factory.create( +f_ackley, _, _ = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=2, diff --git a/docs/poli-docs/_build/html/_static/logo_protein_opt.png b/docs/poli-docs/_build/html/_static/logo_protein_opt.png deleted file mode 100644 index 2163df30448646c3f2954b11f2c94ced06ab8294..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 31476 zcmd3NG z2jgGwqbFv?bbe%u>7>|v9juuqNRSly8YxnLAs97Npj4HpYJ;oVUzIyK7XJ516Z z!}}=-KMAVhmt22}f^Uo;Q3u{p6(wEgk>vk(@%7v9AbWqw|9-FKAt?QKejkC$83Mb5 zPOH%K5j8}TD~=IP{l9jf3;qwhU_$Ep9yXTEnZNqFIg0&mPCl^}D}y($AU!&H76gBK z-UQ9?GAlBDQ~WRjI-^K3s$yyJS2Egf_K)Mqq_p3xJl+X{i{}4Ywu(2i*I~eYhRk!i 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    ' + - '' + - _("Hide Search Matches") + - "

    " - ) - ); - }, - - /** - * helper function to hide the search marks again - */ - hideSearchWords: () => { - document - .querySelectorAll("#searchbox .highlight-link") - .forEach((el) => el.remove()); - document - .querySelectorAll("span.highlighted") - .forEach((el) => el.classList.remove("highlighted")); - localStorage.removeItem("sphinx_highlight_terms") - }, - - initEscapeListener: () => { - // only install a listener if it is really needed - if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS) return; - - document.addEventListener("keydown", (event) => { - // bail for input elements - if (BLACKLISTED_KEY_CONTROL_ELEMENTS.has(document.activeElement.tagName)) return; - // bail with special keys - if (event.shiftKey || event.altKey || event.ctrlKey || event.metaKey) return; - if (DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS && (event.key === "Escape")) { - SphinxHighlight.hideSearchWords(); - event.preventDefault(); - } - }); - }, -}; - -_ready(() => { - /* Do not call highlightSearchWords() when we are on the search page. - * It will highlight words from the *previous* search query. - */ - if (typeof Search === "undefined") SphinxHighlight.highlightSearchWords(); - SphinxHighlight.initEscapeListener(); -}); diff --git a/docs/poli-docs/_build/html/_static/vendor/fontawesome/6.1.2/LICENSE.txt b/docs/poli-docs/_build/html/_static/vendor/fontawesome/6.1.2/LICENSE.txt deleted file mode 100644 index cc557ece..00000000 --- a/docs/poli-docs/_build/html/_static/vendor/fontawesome/6.1.2/LICENSE.txt +++ /dev/null @@ -1,165 +0,0 @@ -Fonticons, Inc. (https://fontawesome.com) - --------------------------------------------------------------------------------- - -Font Awesome Free License - -Font Awesome Free is free, open source, and GPL friendly. You can use it for -commercial projects, open source projects, or really almost whatever you want. -Full Font Awesome Free license: https://fontawesome.com/license/free. - --------------------------------------------------------------------------------- - -# Icons: CC BY 4.0 License (https://creativecommons.org/licenses/by/4.0/) - -The Font Awesome Free download is licensed under a Creative Commons -Attribution 4.0 International License and applies to all icons packaged -as SVG and JS file types. - --------------------------------------------------------------------------------- - -# Fonts: SIL OFL 1.1 License - -In the Font Awesome Free download, the SIL OFL license applies to all icons -packaged as web and desktop font files. - -Copyright (c) 2022 Fonticons, Inc. (https://fontawesome.com) -with Reserved Font Name: "Font Awesome". - -This Font Software is licensed under the SIL Open Font License, Version 1.1. -This license is copied below, and is also available with a FAQ at: -http://scripts.sil.org/OFL - -SIL OPEN FONT LICENSE -Version 1.1 - 26 February 2007 - -PREAMBLE -The goals of the Open Font License (OFL) are to stimulate worldwide -development of collaborative font projects, to support the font creation -efforts of academic and linguistic communities, and to provide a free and -open framework in which fonts may be shared and improved in partnership -with others. - -The OFL allows the licensed fonts to be used, studied, modified and -redistributed freely as long as they are not sold by themselves. The -fonts, including any derivative works, can be bundled, embedded, -redistributed and/or sold with any software provided that any reserved -names are not used by derivative works. The fonts and derivatives, -however, cannot be released under any other type of license. The -requirement for fonts to remain under this license does not apply -to any document created using the fonts or their derivatives. - -DEFINITIONS -"Font Software" refers to the set of files released by the Copyright -Holder(s) under this license and clearly marked as such. This may -include source files, build scripts and documentation. - -"Reserved Font Name" refers to any names specified as such after the -copyright statement(s). - -"Original Version" refers to the collection of Font Software components as -distributed by the Copyright Holder(s). - -"Modified Version" refers to any derivative made by adding to, deleting, -or substituting — in part or in whole — any of the components of the -Original Version, by changing formats or by porting the Font Software to a -new environment. - -"Author" refers to any designer, engineer, programmer, technical -writer or other person who contributed to the Font Software. - -PERMISSION & CONDITIONS -Permission is hereby granted, free of charge, to any person obtaining -a copy of the Font Software, to use, study, copy, merge, embed, modify, -redistribute, and sell modified and unmodified copies of the Font -Software, subject to the following conditions: - -1) Neither the Font Software nor any of its individual components, -in Original or Modified Versions, may be sold by itself. - -2) Original or Modified Versions of the Font Software may be bundled, -redistributed and/or sold with any software, provided that each copy -contains the above copyright notice and this license. These can be -included either as stand-alone text files, human-readable headers or -in the appropriate machine-readable metadata fields within text or -binary files as long as those fields can be easily viewed by the user. - -3) No Modified Version of the Font Software may use the Reserved Font -Name(s) unless explicit written permission is granted by the corresponding -Copyright Holder. This restriction only applies to the primary font name as -presented to the users. - -4) The name(s) of the Copyright Holder(s) or the Author(s) of the Font -Software shall not be used to promote, endorse or advertise any -Modified Version, except to acknowledge the contribution(s) of the -Copyright Holder(s) and the Author(s) or with their explicit written -permission. - -5) The Font Software, modified or unmodified, in part or in whole, -must be distributed entirely under this license, and must not be -distributed under any other license. The requirement for fonts to -remain under this license does not apply to any document created -using the Font Software. - -TERMINATION -This license becomes null and void if any of the above conditions are -not met. - -DISCLAIMER -THE FONT SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, -EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO ANY WARRANTIES OF -MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT -OF COPYRIGHT, PATENT, TRADEMARK, OR OTHER RIGHT. IN NO EVENT SHALL THE -COPYRIGHT HOLDER BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, -INCLUDING ANY GENERAL, SPECIAL, INDIRECT, INCIDENTAL, OR CONSEQUENTIAL -DAMAGES, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING -FROM, OUT OF THE USE OR INABILITY TO USE THE FONT SOFTWARE OR FROM -OTHER DEALINGS IN THE FONT SOFTWARE. - --------------------------------------------------------------------------------- - -# Code: MIT License (https://opensource.org/licenses/MIT) - -In the Font Awesome Free download, the MIT license applies to all non-font and -non-icon files. - -Copyright 2022 Fonticons, Inc. - -Permission is hereby granted, free of charge, to any person obtaining a copy of -this software and associated documentation files (the "Software"), to deal in the -Software without restriction, including without limitation the rights to use, copy, -modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, -and to permit persons to whom the Software is furnished to do so, subject to the -following conditions: - -The above copyright notice and this permission notice shall be included in all -copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, -INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A -PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT -HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION -OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE -SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. - --------------------------------------------------------------------------------- - -# Attribution - -Attribution is required by MIT, SIL OFL, and CC BY licenses. Downloaded Font -Awesome Free files already contain embedded comments with sufficient -attribution, so you shouldn't need to do anything additional when using these -files normally. - -We've kept attribution comments terse, so we ask that you do not actively work -to remove them from files, especially code. They're a great way for folks to -learn about Font Awesome. - --------------------------------------------------------------------------------- - -# Brand Icons - -All brand icons are trademarks of their respective owners. The use of these -trademarks does not indicate endorsement of the trademark holder by Font -Awesome, nor vice versa. **Please do not use brand logos for any purpose except -to represent the company, product, or service to which they refer.** diff --git a/docs/poli-docs/_build/html/_static/vendor/fontawesome/6.1.2/css/all.min.css b/docs/poli-docs/_build/html/_static/vendor/fontawesome/6.1.2/css/all.min.css deleted file mode 100644 index aad4b1d9..00000000 --- a/docs/poli-docs/_build/html/_static/vendor/fontawesome/6.1.2/css/all.min.css +++ /dev/null @@ -1,5 +0,0 @@ -/*! - * Font Awesome Free 6.1.2 by @fontawesome - https://fontawesome.com - * License - https://fontawesome.com/license/free (Icons: CC BY 4.0, Fonts: SIL OFL 1.1, Code: MIT License) - * Copyright 2022 Fonticons, Inc. - */.fa{font-family:var(--fa-style-family,"Font Awesome 6 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    1. observer (poli.core.abstract_black_box.AbstractBlackBox attribute)
      2. -
    2. one_hot_encode_aa() (in module poli.objective_repository.gfp_cbas.cbas_alphabet_preprocessing) +
    3. observer_info (poli.core.abstract_black_box.AbstractBlackBox attribute)
        4. +
      • one_hot_encode_aa() (in module poli.objective_repository.gfp_cbas.cbas_alphabet_preprocessing) +
      • one_hot_encode_aa_array() (in module poli.objective_repository.gfp_cbas.cbas_alphabet_preprocessing)
      • one_hot_encode_dna() (in module poli.objective_repository.gfp_cbas.cbas_alphabet_preprocessing) diff --git a/docs/poli-docs/_build/html/getting_started/getting_started.html b/docs/poli-docs/_build/html/getting_started/getting_started.html index 6d1c4398..6f4f2d78 100644 --- a/docs/poli-docs/_build/html/getting_started/getting_started.html +++ b/docs/poli-docs/_build/html/getting_started/getting_started.html @@ -660,7 +660,7 @@

        Your first script using import numpy as np from poli import objective_factory -problem_info, f, x0, y0, run_info = objective_factory.create(name="white_noise") +f, x0, y0 = objective_factory.create(name="white_noise") x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. for _ in range(5): diff --git a/docs/poli-docs/_build/html/objects.inv b/docs/poli-docs/_build/html/objects.inv index d287681acc754bdc8d030dd9a6fb76153a3c28d2..2bc87a90f871ddc5539ac1b2673216f5183eb4b0 100644 GIT binary patch delta 9323 zcmV-xB$V5bOOi{lcL9GdhY5NarBvXO^)w`T5f!&26{!)q$4P^0nrG6Su+99L3VOYX=CTQIz>1At^etA9;BJjYMa^UD^7@B?g=zTB5Fs&GgRm-=0Q5eR8vBda63vl}pE#M(iq3x|r3}HS-uA*96?KrQ z;|MlETTz7@+kd`(4@g7?D4U_%P=l0YKpMv~Pf?Z9gqRMr0+PvDbxlZE9^^411s@+& zCKYdx-l%IMp?6};ar1b_O;wZlrn|#!^cw#@;sYvheSUe&N>b6dA&3o( zSrd4%{K69}$;o*3+R1KYzZfwr$8iSj6pOI9CVRLSnvMk|M8Y*E2cTp2KZ&nJ+~H z?2c89ZP+)B6%>`_rlyHW6X$Xp&0E~=7tAIL_9nm!O|Yqc@$#3EZO!1$5NR!JCaRF( 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zfU50qroAo4&~id5kr`W#g@&n~&VaVAXtd^xvc7h#nWp#ra!g2JWOFRu8WWdx^3wOa zbN;}_b}T!J`66FclQR}E-#F)a{BJ8vC_ng!Za{BI&KkD+*2y9fhTDQLtYp2^EuU_BWso}&r7dl}r zU?kB%2wg diff --git a/docs/poli-docs/_build/html/reports/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.err.log b/docs/poli-docs/_build/html/reports/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.err.log index 9d12d73d..1ce38c0a 100644 --- a/docs/poli-docs/_build/html/reports/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.err.log +++ b/docs/poli-docs/_build/html/reports/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.err.log @@ -1,30 +1,84 @@ Traceback (most recent call last): - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/jupyter_cache/executors/utils.py", line 58, in single_nb_execution + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/jupyter_cache/executors/utils.py", line 58, in single_nb_execution executenb( - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 1305, in execute + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 1305, in execute return NotebookClient(nb=nb, resources=resources, km=km, **kwargs).execute() - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/jupyter_core/utils/__init__.py", line 172, in wrapped + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/jupyter_core/utils/__init__.py", line 165, in wrapped return loop.run_until_complete(inner) - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/asyncio/base_events.py", line 647, in run_until_complete + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/asyncio/base_events.py", line 647, in run_until_complete return future.result() - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 705, in async_execute + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 705, in async_execute await self.async_execute_cell( - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 1058, in async_execute_cell + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 1058, in async_execute_cell await self._check_raise_for_error(cell, cell_index, exec_reply) - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 914, in _check_raise_for_error + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 914, in _check_raise_for_error raise CellExecutionError.from_cell_and_msg(cell, exec_reply_content) nbclient.exceptions.CellExecutionError: An error occurred while executing the following cell: ------------------ -from poli.core.registry import get_problems -get_problems(include_repository=True) +from poli import objective_factory + +f, x0, y0 = objective_factory.create( + name="foldx_stability", + caller_info=None, + observer=None, + wildtype_pdb_path=wildtype_pdb_path +) ------------------ +----- stdout ----- +poli 🧪: creating an isolated black box function. +poli 🧪: starting the isolated objective process. +----- stdout ----- +Traceback (most recent call last): + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 138, in run + f, x0, y0 = objective_factory.create(**kwargs) +TypeError: create() got an unexpected keyword argument 'caller_info' +----- stderr ----- +Traceback (most recent call last): + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 176, in + run(factory_kwargs[0], args.objective_name, args.port, args.password) + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 145, in run + raise e + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 138, in run + f, x0, y0 = objective_factory.create(**kwargs) +TypeError: create() got an unexpected keyword argument 'caller_info' +------------------ --------------------------------------------------------------------------- TypeError Traceback (most recent call last) -Cell In[1], line 2 - 1 from poli.core.registry import get_problems -----> 2 get_problems(include_repository=True) +Cell In[5], line 3 + 1 from poli import objective_factory +----> 3 f, x0, y0 = objective_factory.create( + 4  name="foldx_stability", + 5  caller_info=None, + 6  observer=None, + 7  wildtype_pdb_path=wildtype_pdb_path + 8 ) + +File ~/Projects/poli/src/poli/objective_factory.py:439, in create(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory) + 437 if not quiet: + 438 print(f"poli 🧪: creating an isolated black box function.") +--> 439 f, x0, y0 = __create_as_isolated_process( + 440  name, + 441  seed=seed, + 442  batch_size=batch_size, + 443  parallelize=parallelize, + 444  num_workers=num_workers, + 445  evaluation_budget=evaluation_budget, + 446  quiet=quiet, + 447  **kwargs_for_factory, + 448 ) + 449 problem_information = f.info + 451 # instantiate observer (if desired) + +File ~/Projects/poli/src/poli/objective_factory.py:278, in __create_as_isolated_process(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory) + 276 e, tb = msg + 277 print(tb) +--> 278 raise e + 279 else: + 280 raise ValueError( + 281 f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION" + 282 ) -TypeError: get_problems() got an unexpected keyword argument 'include_repository' +TypeError: create() got an unexpected keyword argument 'caller_info' diff --git a/docs/poli-docs/_build/html/reports/using_poli/the_basics/intro_to_poli.err.log b/docs/poli-docs/_build/html/reports/using_poli/the_basics/intro_to_poli.err.log deleted file mode 100644 index d01a5e23..00000000 --- a/docs/poli-docs/_build/html/reports/using_poli/the_basics/intro_to_poli.err.log +++ /dev/null @@ -1,43 +0,0 @@ -Traceback (most recent call last): - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/jupyter_cache/executors/utils.py", line 58, in single_nb_execution - executenb( - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 1305, in execute - return NotebookClient(nb=nb, resources=resources, km=km, **kwargs).execute() - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/jupyter_core/utils/__init__.py", line 172, in wrapped - return loop.run_until_complete(inner) - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/asyncio/base_events.py", line 647, in run_until_complete - return future.result() - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 705, in async_execute - await self.async_execute_cell( - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 1058, in async_execute_cell - await self._check_raise_for_error(cell, cell_index, exec_reply) - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 914, in _check_raise_for_error - raise CellExecutionError.from_cell_and_msg(cell, exec_reply_content) -nbclient.exceptions.CellExecutionError: An error occurred while executing the following cell: ------------------- -from poli_baselines.solvers.simple.random_mutation import RandomMutation - -solver = RandomMutation( - black_box=f, - x0=x0, - y0=y0, -) - -print(f"x0: {x0}") -print(f"y0: {y0}") ------------------- - - ---------------------------------------------------------------------------- -ModuleNotFoundError Traceback (most recent call last) -Cell In[4], line 1 -----> 1 from poli_baselines.solvers.simple.random_mutation import RandomMutation - 3 solver = RandomMutation( - 4 black_box=f, - 5 x0=x0, - 6 y0=y0, - 7 ) - 9 print(f"x0: {x0}") - -ModuleNotFoundError: No module named 'poli_baselines' - diff --git a/docs/poli-docs/_build/html/reports/using_poli/the_basics/isolation.err.log b/docs/poli-docs/_build/html/reports/using_poli/the_basics/isolation.err.log index a8c64258..3c1d3c69 100644 --- a/docs/poli-docs/_build/html/reports/using_poli/the_basics/isolation.err.log +++ b/docs/poli-docs/_build/html/reports/using_poli/the_basics/isolation.err.log @@ -1,28 +1,94 @@ Traceback (most recent call last): - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/jupyter_cache/executors/utils.py", line 58, in single_nb_execution + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/jupyter_cache/executors/utils.py", line 58, in single_nb_execution executenb( - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 1305, in execute + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 1305, in execute return NotebookClient(nb=nb, resources=resources, km=km, **kwargs).execute() - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/jupyter_core/utils/__init__.py", line 172, in wrapped + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/jupyter_core/utils/__init__.py", line 165, in wrapped return loop.run_until_complete(inner) - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/asyncio/base_events.py", line 647, in run_until_complete + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/asyncio/base_events.py", line 647, in run_until_complete return future.result() - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 705, in async_execute + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 705, in async_execute await self.async_execute_cell( - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 1058, in async_execute_cell + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 1058, in async_execute_cell await self._check_raise_for_error(cell, cell_index, exec_reply) - File "/Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/nbclient/client.py", line 914, in _check_raise_for_error + File "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/nbclient/client.py", line 914, in _check_raise_for_error raise CellExecutionError.from_cell_and_msg(cell, exec_reply_content) nbclient.exceptions.CellExecutionError: An error occurred while executing the following cell: ------------------ -TODO: write +from poli import create + +f, x0, y0 = create( + name="dockstring", + target_name="drd2" # The target protein. +) ------------------ +----- stdout ----- +poli 🧪: creating an isolated black box function. +poli 🧪: starting the isolated objective process. +----- stdout ----- +Traceback (most recent call last): + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 135, in run + objective_factory: AbstractProblemFactory = dynamically_instantiate( + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 102, in dynamically_instantiate + raise e + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 92, in dynamically_instantiate + exec(command) + File "", line 1, in +ModuleNotFoundError: No module named 'register' +----- stderr ----- +CRITICAL:root:Path: /opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin:/opt/homebrew/bin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/Users/sjt972/.cargo/bin:/Users/sjt972/anaconda3/bin +CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring'] +CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring +CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring +Traceback (most recent call last): + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 176, in + run(factory_kwargs[0], args.objective_name, args.port, args.password) + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 145, in run + raise e + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 135, in run + objective_factory: AbstractProblemFactory = dynamically_instantiate( + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 102, in dynamically_instantiate + raise e + File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 92, in dynamically_instantiate + exec(command) + File "", line 1, in +ModuleNotFoundError: No module named 'register' +------------------ --------------------------------------------------------------------------- -NameError Traceback (most recent call last) -Cell In[1], line 1 -----> 1 TODO: write +ModuleNotFoundError Traceback (most recent call last) +Cell In[2], line 3 + 1 from poli import create +----> 3 f, x0, y0 = create( + 4  name="dockstring", + 5  target_name="drd2" # The target protein. + 6 ) + +File ~/Projects/poli/src/poli/objective_factory.py:439, in create(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory) + 437 if not quiet: + 438 print(f"poli 🧪: creating an isolated black box function.") +--> 439 f, x0, y0 = __create_as_isolated_process( + 440  name, + 441  seed=seed, + 442  batch_size=batch_size, + 443  parallelize=parallelize, + 444  num_workers=num_workers, + 445  evaluation_budget=evaluation_budget, + 446  quiet=quiet, + 447  **kwargs_for_factory, + 448 ) + 449 problem_information = f.info + 451 # instantiate observer (if desired) + +File ~/Projects/poli/src/poli/objective_factory.py:278, in __create_as_isolated_process(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory) + 276 e, tb = msg + 277 print(tb) +--> 278 raise e + 279 else: + 280 raise ValueError( + 281 f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION" + 282 ) -NameError: name 'write' is not defined +ModuleNotFoundError: No module named 'register' diff --git a/docs/poli-docs/_build/html/searchindex.js b/docs/poli-docs/_build/html/searchindex.js index 2c326894..5498d034 100644 --- a/docs/poli-docs/_build/html/searchindex.js +++ b/docs/poli-docs/_build/html/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["_autosummary/poli", "_autosummary/poli.core", "_autosummary/poli.core.abstract_black_box", "_autosummary/poli.core.abstract_black_box.AbstractBlackBox", "_autosummary/poli.core.abstract_black_box.NegativeBlackBox", "_autosummary/poli.core.abstract_problem_factory", "_autosummary/poli.core.abstract_problem_factory.AbstractProblemFactory", "_autosummary/poli.core.abstract_problem_factory.MetaProblemFactory", "_autosummary/poli.core.chemistry", "_autosummary/poli.core.chemistry.tdc_black_box", 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277, 278, 279, 280, 281, 285, 286, 289, 290, 291, 293, 294, 295, 296, 298, 302], "we": [9, 14, 20, 27, 64, 70, 94, 106, 118, 119, 123, 124, 127, 128, 139, 166, 167, 173, 174, 177, 178, 181, 200, 214, 216, 217, 252, 265, 266, 267, 268, 270, 271, 274, 275, 276, 279, 286, 289, 290, 291, 293, 294, 295, 296, 297, 298, 301, 302], "synthet": [9, 182, 183, 184, 185, 268, 272], "access": [9, 66, 106, 116, 119, 120, 126, 128, 129, 180, 183, 184, 185, 264, 265, 268, 270, 272, 275, 286], "tdc": [9, 10, 106, 107, 182, 183, 184, 268, 272], "oracl": [9, 10, 107, 108, 182, 183, 184, 268, 272, 275, 282], "1": [9, 19, 27, 37, 65, 68, 70, 96, 103, 104, 105, 107, 110, 118, 123, 127, 134, 135, 139, 146, 156, 166, 167, 168, 171, 177, 181, 183, 184, 188, 200, 206, 215, 217, 221, 264, 266, 267, 268, 270, 271, 273, 275, 279, 280, 281, 285, 286, 287, 289, 290, 291, 293, 294, 296, 297, 298, 301, 302], "huang": [9, 107, 183, 264, 268, 275, 282], "kexin": [9, 264], "tianfan": [9, 264], "fu": [9, 107, 183, 264], 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104, 106, 139, 140, 146, 147, 152, 264, 268, 270, 272, 275, 276, 282, 296], "common": [9, 10, 92, 264, 268, 270, 272, 275, 282, 296, 302], "It": [10, 26, 55, 56, 89, 106, 265, 267, 270, 274, 275, 289, 290, 293], "name": [10, 17, 22, 23, 26, 27, 28, 29, 46, 49, 50, 60, 62, 72, 73, 74, 89, 91, 94, 96, 104, 108, 218, 221, 265, 267, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 286, 287, 289, 291, 293, 294, 295, 296, 297, 301], "comput": [10, 19, 52, 66, 68, 70, 100, 104, 106, 108, 118, 119, 123, 124, 126, 127, 128, 166, 167, 172, 174, 178, 180, 181, 200, 264, 267, 268, 269, 271, 272, 275, 277, 278, 279, 282, 294], "dock": [10, 103, 104, 105, 106, 107, 108, 109, 264, 268, 272, 274, 294], "score": [10, 103, 104, 105, 119, 124, 128, 268, 271, 272, 274, 275, 277, 278, 279, 294], "an": [10, 19, 22, 28, 29, 32, 34, 37, 40, 41, 42, 43, 44, 45, 46, 49, 56, 61, 62, 65, 70, 89, 91, 93, 94, 96, 118, 123, 127, 134, 135, 173, 178, 181, 192, 249, 265, 267, 268, 269, 270, 271, 274, 275, 276, 277, 278, 279, 280, 281, 282, 285, 286, 289, 294, 297, 298, 302], "contain": [8, 10, 16, 18, 21, 37, 51, 58, 60, 64, 67, 68, 69, 71, 89, 90, 91, 95, 134, 135, 152, 221, 229, 265, 267, 270, 277, 278, 296], "process": [10, 26, 28, 32, 45, 46, 55, 56, 61, 62, 89, 91, 93, 94, 96, 100, 104, 119, 123, 124, 128, 152, 173, 174, 178, 249, 264, 265, 270, 275, 276, 277, 278, 279, 280, 281, 282, 286, 293, 294, 295, 296, 297], "multipl": [10, 100, 104, 174, 178], "budget": [3, 10, 12, 20, 96, 119, 124, 128], "infin": [10, 94, 100, 104, 108, 119, 124, 128, 174, 178, 184], "molecul": [10, 39, 40, 41, 42, 103, 104, 105, 168, 174, 178, 179, 264, 267, 270, 274, 275, 282, 293], "ar": [10, 24, 27, 32, 65, 68, 70, 95, 106, 140, 168, 173, 174, 177, 178, 179, 217, 229, 252, 266, 267, 268, 269, 271, 272, 274, 276, 277, 278, 279, 280, 281, 285, 286, 289, 290, 291, 293, 294, 295, 296, 297], "smile": [10, 41, 42, 43, 44, 104, 108, 173, 174, 177, 178, 184, 268, 274, 279, 280, 281], "format": [10, 55, 67, 70, 136], "represent": [10, 39, 42, 104, 108, 171, 264, 294], "custom": [11, 295], "insid": [1, 11, 27, 89, 97, 106, 173, 178, 265, 267, 268, 270, 271, 274, 275, 286, 289, 293, 294, 296], "packag": [11, 13, 43, 44, 48, 275, 291, 294, 296], "rais": [12, 15, 40, 41, 43, 44, 49, 50, 56, 65, 68, 69, 266, 269, 290, 295], "when": [12, 55, 94, 96, 265, 271, 274, 291, 293, 295], "exhaust": 12, "multi_object": 14, "version": [14, 46, 66, 93, 106, 166, 177, 179, 266, 267, 268, 269, 270, 271, 275, 286, 290, 291, 301, 302], "mean": [14, 70, 138, 168, 279, 286, 294, 298], "simpli": [14, 266, 267, 274, 275, 276, 279, 282, 290, 291, 293], "concaten": [14, 15, 174, 178], "result": [14, 15, 66, 174, 178, 270, 291, 294], "individu": [14, 15, 67, 191, 270, 289, 291, 294], "objective_funct": [15, 302], "list": [15, 17, 20, 25, 26, 28, 40, 41, 42, 43, 44, 59, 60, 66, 67, 68, 69, 70, 72, 73, 119, 124, 128, 134, 148, 155, 178, 189, 191, 194, 265, 268, 270, 271, 274, 277, 278, 289, 291, 293, 296], "multi": [15, 264, 302], "requir": [15, 20, 48, 49, 106, 173, 177, 265, 266, 268, 271, 274, 289, 290, 291, 293, 294, 295], "valueerror": [15, 50, 69], "If": [4, 15, 22, 25, 27, 28, 29, 32, 37, 40, 41, 42, 43, 44, 46, 49, 50, 56, 62, 65, 66, 68, 69, 70, 74, 86, 87, 94, 96, 173, 177, 216, 218, 265, 266, 267, 268, 269, 270, 274, 275, 277, 278, 279, 280, 281, 285, 291, 293, 294, 295, 296], "max_sequence_length": [17, 265, 289, 291, 296], "align": [17, 265, 291, 296], "alphabet": [16, 17, 20, 100, 104, 119, 124, 128, 178, 218, 265, 266, 276, 277, 278, 281, 289, 290, 291, 293, 296, 302, 303, 304], "log_transform_recommend": [17, 291], "s": [17, 20, 43, 44, 64, 65, 96, 106, 119, 124, 128, 131, 171, 173, 174, 177, 178, 179, 200, 214, 229, 264, 265, 267, 268, 272, 275, 276, 277, 278, 279, 282, 286, 289, 290, 291, 293, 294, 295, 297, 301, 302], "length": [16, 17, 37, 68, 69, 145, 270, 296], "longest": 17, "sequenc": [16, 17, 65, 99, 100, 101, 110, 134, 135, 136, 137, 141, 142, 143, 166, 167, 264, 266, 268, 270, 273, 287, 289, 290, 293, 296], "have": [17, 27, 37, 106, 119, 124, 128, 200, 248, 265, 266, 267, 269, 270, 271, 274, 275, 276, 277, 278, 279, 280, 281, 285, 290, 293, 295, 296], "been": [17, 200, 269], "charact": 17, "mai": [17, 27, 171, 264], "appear": [17, 265, 267, 270], "A": [4, 17, 20, 24, 25, 26, 28, 37, 40, 41, 42, 43, 44, 60, 64, 66, 68, 69, 70, 72, 73, 90, 96, 99, 100, 101, 106, 110, 116, 118, 119, 123, 124, 126, 127, 128, 168, 174, 178, 180, 181, 182, 186, 196, 197, 199, 218, 220, 222, 224, 264, 267, 268, 270, 271, 272, 273, 277, 278, 291, 296], "recommend": [17, 106, 267, 268, 271, 274, 275, 298], "algorithm": [17, 32, 217, 252, 264, 266, 270, 286, 290, 291, 293, 295, 296, 297, 302], "log": [17, 46, 158, 166, 172, 173, 174, 268, 272, 296], "transform": [17, 39, 187, 192, 193], "target": [17, 100, 104, 294], "foldx": [19, 20, 67, 70, 118, 119, 120, 121, 123, 124, 126, 127, 128, 129, 171, 180, 181, 267, 268, 270, 272, 289, 294, 296], "simul": [19, 20, 65, 66, 118, 119, 123, 124, 127, 128, 181, 194, 200, 265, 267], "differ": [4, 19, 68, 118, 123, 127, 181, 229, 265, 266, 267, 270, 271, 290, 291, 296], "free": [19, 118, 123, 127, 181, 265, 266, 269, 270, 293], "energi": [19, 66, 118, 123, 127, 181, 269, 278], "between": [19, 68, 70, 100, 118, 123, 127, 177, 181, 280], "wildtyp": [19, 20, 69, 70, 118, 119, 123, 124, 127, 128, 171, 181, 268, 271, 272, 277, 278], "mutat": [19, 20, 66, 118, 123, 127, 136, 181, 264, 266, 268, 271, 272, 277, 290, 293, 295, 302], "schymkowitz": [19, 65, 118, 123, 127, 181, 268, 270, 289], "j": [19, 65, 103, 104, 105, 118, 123, 127, 181, 264, 291], "borg": [19, 65, 118, 123, 127, 181, 270, 289], "stricher": [19, 65, 118, 123, 127, 181, 270, 289], "ny": [19, 65, 118, 123, 127, 181], "r": [19, 64, 65, 70, 118, 123, 127, 181, 200, 264, 271, 275, 291], "rousseau": [19, 65, 118, 123, 127, 181, 270, 289], "serrano": [19, 65, 118, 123, 127, 181, 270, 289], "l": [19, 64, 65, 96, 99, 100, 101, 118, 123, 127, 144, 149, 150, 151, 171, 181, 264, 265, 266, 267, 273, 285, 287, 290, 291, 293, 294, 296], "2005": [19, 65, 118, 123, 127, 181, 268], "web": [19, 65, 118, 123, 127, 181], "server": [19, 55, 56, 65, 118, 123, 127, 181, 291], "onlin": [19, 65, 118, 123, 127, 181], "forc": [19, 26, 65, 118, 123, 127, 181, 249], "field": [19, 65, 118, 123, 127, 181], "nucleic": [19, 65, 118, 123, 127, 181], "acid": [19, 20, 64, 65, 118, 119, 123, 124, 127, 128, 134, 135, 137, 142, 143, 181], "research": [19, 65, 118, 123, 127, 181, 264], "33": [19, 65, 118, 123, 127, 156, 181, 270, 289], "suppl_2": [19, 65, 118, 123, 127, 181], "w382": [19, 65, 118, 123, 127, 181], "w388": [19, 65, 118, 123, 127, 181], "wildtype_pdb_path": [20, 119, 124, 128, 271, 289], "union": [20, 26, 59, 60, 66, 69, 119, 124, 128], "path": [20, 26, 28, 49, 52, 59, 60, 66, 69, 72, 73, 74, 106, 119, 124, 128, 147, 198, 265, 270, 271, 276, 277, 278, 279, 282, 289, 291], "experiment_id": [20, 119, 124, 128, 291], "tmp_folder": [20, 119, 124, 128], "eager_repair": [20, 119, 124, 128, 277, 278], "pdb": [20, 66, 69, 70, 71, 72, 73, 74, 119, 123, 124, 128, 171, 267, 271, 275, 277, 278, 289, 294], "file": [20, 27, 65, 66, 67, 69, 70, 71, 72, 73, 74, 95, 99, 106, 119, 123, 124, 128, 171, 173, 177, 217, 223, 264, 265, 267, 269, 271, 274, 276, 279, 289, 291, 296], "amino": [20, 64, 119, 124, 128, 134, 135, 137, 142, 143], "experi": [20, 119, 124, 128, 139, 200, 291], "id": [20, 67, 119, 124, 128, 189, 248, 264, 265, 270, 291, 296], "temporari": [20, 119, 124, 128], "folder": [20, 27, 99, 106, 119, 124, 128, 173, 177, 217, 223, 265, 267, 269, 282, 291, 296], "eagerli": [20, 119, 124, 128], "repair": [20, 65, 66, 119, 124, 128, 289], "wildtype_residu": [20, 70], "residu": [20, 67, 69, 70, 72, 73, 270, 289], "each": [20, 32, 37, 68, 70, 137, 142, 268, 270, 291, 294, 295, 298], "wildtype_amino_acid": 20, "wildtype_residue_str": [20, 70], "string": [20, 39, 40, 41, 42, 43, 44, 55, 60, 68, 69, 70, 72, 89, 90, 91, 104, 108, 135, 136, 145, 173, 174, 177, 178, 184, 190, 191, 266, 268, 271, 273, 277, 278, 280, 281, 287, 290, 295, 296, 303, 304], "create_working_directori": 20, "work": [20, 37, 59, 60, 66, 96, 106, 209, 213, 256, 257, 266, 267, 269, 270, 272, 274, 275, 280, 281, 282, 289, 290, 291, 293, 295, 297], "directori": [20, 59, 60, 66, 269, 270, 271, 275, 276, 277, 278, 282, 291], "util": [1, 21, 115, 124, 152, 187, 291, 294, 297], "regist": [21, 25, 26, 27, 28, 29, 94, 95, 96, 106, 267, 271, 274, 277, 278, 280, 281, 293], "observer_nam": [22, 28, 29, 46, 62, 288], "delet": [22, 23, 291], "run": [22, 26, 27, 28, 29, 45, 55, 57, 58, 59, 60, 66, 94, 96, 106, 124, 173, 177, 229, 265, 266, 267, 268, 269, 270, 289, 290, 291, 293, 295, 296], "script": [22, 26, 28, 29, 55, 57, 58, 59, 60, 61, 65, 88, 99, 106, 123, 173, 177, 200, 217, 223, 265, 271, 275, 291, 295, 296], "take": [22, 23, 26, 27, 28, 29, 55, 191, 194, 264, 265, 266, 273, 286, 287, 289, 290, 293, 296, 297], "pass": [22, 26, 28, 29, 46, 55, 70, 74, 89, 90, 94, 265, 270, 276, 277, 278, 289, 296], "locat": [22, 28, 29, 65, 214, 221, 270, 303, 304], "note": [22, 25, 28, 29, 49, 55, 56, 62, 66, 119, 124, 128], "must": [22, 28, 29, 267, 273, 285, 286, 287], "accept": [22, 28, 29, 55], "port": [22, 28, 29, 55, 56, 62, 91], "password": [22, 28, 29, 55, 56, 62, 91], "argument": [10, 22, 26, 28, 29, 46, 55, 89, 94, 96, 108, 277, 278, 289, 295], "problem_nam": [23, 265, 285, 289], "configur": [23, 26, 29, 95], "dict": [10, 24, 26, 55, 89, 90, 94, 96, 100, 104, 108, 265, 296], "dictionari": [24, 55, 90, 289], "problem_factori": [24, 26, 60, 274, 298, 302, 303, 304], "include_repositori": 289, "includ": [25, 106, 265, 267, 268, 271, 274, 275, 286, 289, 291, 294, 295, 296, 297], "repositori": [25, 27, 47, 48, 49, 50, 92, 103, 131, 200, 206, 229, 264, 266, 267, 268, 271, 274, 276, 279, 289, 293, 294], "problem_list": 25, "otherwis": [25, 42, 69, 270, 277, 278], "onli": [4, 9, 25, 96, 131, 139, 148, 209, 213, 214, 265, 266, 267, 270, 271, 274, 275, 276, 278, 279, 282, 286, 289, 290, 295, 296], "user": [25, 28, 49, 55, 119, 124, 128, 154, 252, 266, 270, 290, 291, 294, 296], "conda_environment_nam": [26, 60, 265, 296], "python_path": [26, 28, 59, 60, 296], "conda": [26, 28, 59, 60, 99, 106, 173, 177, 217, 223, 266, 268, 271, 274, 275, 276, 277, 278, 279, 280, 281, 282, 290, 294], "environ": [26, 27, 28, 49, 59, 60, 99, 173, 177, 217, 223, 264, 266, 267, 268, 270, 271, 274, 277, 278, 280, 281, 285, 290, 294, 295], "python": [26, 28, 37, 59, 60, 64, 87, 96, 106, 118, 123, 127, 181, 264, 265, 267, 268, 275, 277, 278, 291, 294], "addit": [10, 26, 46, 55, 59, 94, 96, 108, 271], "keyword": [10, 26, 46, 55, 89, 94, 96, 108, 265, 277, 278, 289, 295], "With": [26, 28, 295, 296], "can": [25, 26, 27, 28, 37, 45, 55, 62, 74, 106, 155, 171, 174, 178, 196, 265, 266, 267, 269, 270, 271, 274, 275, 276, 279, 280, 281, 282, 285, 286, 289, 290, 291, 293, 294, 295, 296, 301], "instanti": [26, 28, 29, 46, 62, 89, 91, 93, 94, 96, 266, 290, 291, 294, 295, 296], "separ": [26, 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183, 184, 185, 264, 265, 268, 270, 272, 275, 286], "see": [9, 43, 44, 67, 90, 91, 99, 106, 173, 177, 200, 217, 220, 223, 265, 267, 270, 271, 274, 276, 289, 293, 294, 296], "document": [9, 168, 267, 268, 270, 289, 294], "our": [9, 265, 266, 270, 272, 274, 277, 278, 289, 290, 291, 295, 296, 297, 298, 302], "more": [9, 67, 119, 124, 128, 220, 221, 265, 267, 270, 271, 289, 293], "refer": [9, 19, 65, 103, 104, 105, 106, 107, 110, 166, 167, 183, 268, 276, 279], "artifici": [9, 107, 183, 200], "intellig": [9, 107, 183], "foundat": [9, 107, 183], "scienc": [9, 107, 183, 264], "huang": [9, 107, 183, 264, 268, 275, 282], "kexin": [9, 264], "tianfan": [9, 264], "fu": [9, 107, 183, 264], "wenhao": [9, 264], "gao": [9, 107, 183, 264, 272], "yue": [9, 264], "zhao": [9, 264], "yusuf": [9, 264], "roohani": [9, 264], "jure": [9, 264], "leskovec": [9, 264], "connor": [9, 264], "w": [9, 64, 107, 183, 192, 197, 264, 268, 270, 275, 291], "colei": [9, 264, 268], "cao": [9, 264], "xiao": [9, 264], "jimeng": 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27, 28, 29, 40, 41, 42, 43, 44, 46, 49, 50, 52, 55, 56, 59, 60, 62, 66, 68, 69, 70, 72, 73, 74, 89, 90, 91, 94, 96, 104, 108, 119, 124, 128, 161, 178, 190, 191, 197, 218, 265, 270, 277, 278, 279, 291, 296], "from_smil": [10, 108, 168, 174, 178, 184], "true": [10, 27, 40, 41, 42, 43, 44, 49, 66, 68, 69, 74, 94, 96, 108, 140, 155, 160, 168, 174, 178, 184, 216, 270, 275, 277, 278, 279, 280, 281, 282, 289, 291, 293, 295, 296], "kwargs_for_oracl": [10, 108], "repres": [10, 20, 56, 68, 73, 108, 154, 293], "It": [10, 26, 55, 56, 89, 106, 265, 267, 270, 274, 275, 289, 290, 293], "name": [10, 17, 22, 23, 26, 27, 28, 29, 46, 49, 50, 60, 62, 72, 73, 74, 89, 91, 94, 96, 104, 108, 218, 221, 265, 267, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 286, 287, 289, 291, 293, 294, 295, 296, 297, 301], "comput": [10, 19, 52, 66, 68, 70, 100, 104, 106, 108, 118, 119, 123, 124, 126, 127, 128, 166, 167, 172, 174, 178, 180, 181, 200, 264, 267, 268, 269, 271, 272, 275, 277, 278, 279, 282, 294], 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278, 279, 280, 281, 285, 286, 289, 290, 291, 293, 294, 295, 296, 297], "smile": [10, 41, 42, 43, 44, 104, 108, 173, 174, 177, 178, 184, 268, 274, 279, 280, 281], "format": [10, 55, 67, 70, 136], "represent": [10, 39, 42, 104, 108, 171, 264, 294], "dict": [10, 24, 26, 55, 89, 90, 94, 96, 100, 104, 108, 265, 296], "addit": [10, 26, 46, 55, 59, 94, 96, 108, 271], "keyword": [10, 26, 46, 55, 89, 94, 96, 108, 265, 277, 278, 289, 295], "argument": [10, 22, 26, 28, 29, 46, 55, 89, 94, 96, 108, 277, 278, 289, 295], "custom": [11, 295], "packag": [11, 13, 43, 44, 48, 275, 293, 294, 296], "rais": [12, 15, 40, 41, 43, 44, 49, 50, 56, 65, 68, 69, 266, 269, 289, 290, 294, 295], "when": [12, 55, 94, 96, 265, 271, 274, 289, 291, 293, 295], "exhaust": 12, "multi_object": 14, "version": [14, 46, 66, 93, 106, 166, 177, 179, 266, 267, 268, 269, 270, 271, 275, 286, 290, 291, 301, 302], "mean": [14, 70, 138, 168, 279, 286, 294, 298], "simpli": [14, 266, 267, 274, 275, 276, 279, 282, 290, 291, 293], 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143, 166, 167, 264, 266, 268, 270, 273, 287, 289, 290, 293, 296], "length": [16, 17, 37, 68, 69, 145, 270, 296], "max_sequence_length": [17, 265, 289, 291, 296], "align": [17, 265, 291, 296], "log_transform_recommend": [17, 291], "s": [17, 20, 43, 44, 64, 65, 96, 106, 119, 124, 128, 131, 171, 173, 174, 177, 178, 179, 200, 214, 229, 264, 265, 267, 268, 272, 275, 276, 277, 278, 279, 282, 286, 289, 290, 291, 293, 294, 295, 297, 301, 302], "longest": 17, "have": [17, 27, 37, 106, 119, 124, 128, 200, 248, 265, 266, 267, 269, 270, 271, 274, 275, 276, 277, 278, 279, 280, 281, 285, 290, 293, 295, 296], "been": [17, 200, 269], "charact": 17, "mai": [17, 27, 171, 264], "appear": [17, 265, 267, 270], "recommend": [17, 106, 267, 268, 271, 274, 275, 276, 298], "algorithm": [17, 32, 217, 252, 264, 266, 270, 286, 290, 291, 293, 295, 296, 297, 302], "log": [17, 46, 158, 166, 172, 173, 174, 268, 272, 296], "transform": [17, 39, 187, 192, 193], "target": [17, 100, 104, 294], "foldx": [19, 20, 67, 70, 118, 119, 120, 121, 123, 124, 126, 127, 128, 129, 171, 180, 181, 267, 268, 270, 272, 289, 294, 296], "simul": [19, 20, 65, 66, 118, 119, 123, 124, 127, 128, 181, 194, 200, 265, 267], "free": [19, 118, 123, 127, 181, 265, 266, 269, 270, 293], "energi": [19, 66, 118, 123, 127, 181, 269, 278], "between": [19, 68, 70, 100, 118, 123, 127, 177, 181, 280], "wildtyp": [19, 20, 69, 70, 118, 119, 123, 124, 127, 128, 171, 181, 268, 271, 272, 277, 278], "mutat": [19, 20, 66, 118, 123, 127, 136, 181, 264, 266, 268, 271, 272, 277, 290, 293, 295, 302], "web": [19, 65, 118, 123, 127, 181], "server": [19, 55, 56, 65, 118, 123, 127, 181], "onlin": [19, 65, 118, 123, 127, 181], "forc": [19, 26, 65, 118, 123, 127, 181, 249], "field": [19, 65, 118, 123, 127, 181], "nucleic": [19, 65, 118, 123, 127, 181], "acid": [19, 20, 64, 65, 118, 119, 123, 124, 127, 128, 134, 135, 137, 142, 143, 181], "research": [19, 65, 118, 123, 127, 181, 264], "schymkowitz": [19, 65, 118, 123, 127, 181, 268, 270, 289], "j": [19, 65, 103, 104, 105, 118, 123, 127, 181, 264, 291], "borg": [19, 65, 118, 123, 127, 181, 270, 289], "stricher": [19, 65, 118, 123, 127, 181, 270, 289], "ny": [19, 65, 118, 123, 127, 181], "r": [19, 64, 65, 70, 118, 123, 127, 181, 200, 264, 271, 275, 291], "rousseau": [19, 65, 118, 123, 127, 181, 270, 289], "serrano": [19, 65, 118, 123, 127, 181, 270, 289], "l": [19, 64, 65, 96, 99, 100, 101, 118, 123, 127, 144, 149, 150, 151, 171, 181, 264, 265, 266, 267, 273, 285, 287, 290, 291, 293, 294, 296], "2005": [19, 65, 118, 123, 127, 181, 268], "33": [19, 65, 118, 123, 127, 156, 181, 270, 289], "suppl_2": [19, 65, 118, 123, 127, 181], "w382": [19, 65, 118, 123, 127, 181], "w388": [19, 65, 118, 123, 127, 181], "wildtype_pdb_path": [20, 119, 124, 128, 271, 289], "union": [20, 26, 59, 60, 66, 69, 119, 124, 128], "path": [20, 26, 28, 49, 52, 59, 60, 66, 69, 72, 73, 74, 106, 119, 124, 128, 147, 198, 265, 270, 271, 276, 277, 278, 279, 282, 289, 291, 294], "experiment_id": [20, 119, 124, 128, 291], 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267, 268, 269, 270, 289, 290, 291, 293, 295, 296], "script": [22, 26, 28, 29, 55, 57, 58, 59, 60, 61, 65, 88, 99, 106, 123, 173, 177, 200, 217, 223, 265, 271, 275, 291, 295, 296], "take": [22, 23, 26, 27, 28, 29, 55, 191, 194, 264, 265, 266, 273, 286, 287, 289, 290, 293, 296, 297], "pass": [22, 26, 28, 29, 46, 55, 70, 74, 89, 90, 94, 265, 270, 276, 277, 278, 289, 296], "locat": [22, 28, 29, 65, 214, 221, 270, 303, 304], "note": [22, 25, 28, 29, 49, 55, 56, 62, 66, 119, 124, 128], "must": [22, 28, 29, 267, 273, 285, 286, 287], "accept": [22, 28, 29, 55], "port": [22, 28, 29, 55, 56, 62, 91, 289, 294], "password": [22, 28, 29, 55, 56, 62, 91, 289, 294], "problem_nam": [23, 265, 285, 289], "configur": [23, 26, 29, 95], "dictionari": [24, 55, 90, 289], "problem_factori": [24, 26, 60, 274, 298, 302, 303, 304], "only_avail": [25, 289, 293], "includ": [25, 106, 265, 267, 268, 271, 274, 275, 286, 289, 291, 294, 295, 296, 297], "can": [25, 26, 27, 28, 37, 45, 55, 62, 74, 106, 155, 171, 174, 178, 196, 265, 266, 267, 269, 270, 271, 274, 275, 279, 280, 281, 282, 285, 286, 289, 290, 291, 293, 294, 295, 296, 301], "import": [25, 27, 50, 65, 96, 167, 265, 267, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 285, 286, 287, 289, 291, 293, 294, 295, 296, 297, 298, 301, 302, 303, 304], "directli": [25, 173, 206, 270, 271, 274, 294], "problem_list": 25, "repositori": [25, 27, 47, 48, 49, 50, 92, 103, 131, 200, 206, 229, 264, 266, 267, 268, 271, 274, 276, 279, 289, 291, 293, 294], "otherwis": [25, 42, 69, 270, 277, 278], "user": [25, 28, 49, 55, 119, 124, 128, 154, 252, 266, 270, 289, 290, 291, 293, 294, 296], "readili": 25, "conda_environment_nam": [26, 60, 265, 296], "python_path": [26, 28, 59, 60, 296], "conda": [26, 28, 59, 60, 99, 106, 173, 177, 217, 223, 266, 268, 271, 274, 275, 276, 277, 278, 279, 280, 281, 290, 294], "environ": [26, 27, 28, 49, 59, 60, 99, 173, 177, 217, 223, 264, 266, 267, 268, 270, 271, 274, 277, 278, 280, 281, 282, 285, 290, 294, 295], 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"where": 296, "thi": 296, "call": 296, "bayesian": [297, 300, 301], "cma": 298, "es": 298, "graph": 299, "genet": 299, "latent": 300, "space": 300, "line": 301, "nsga": 302, "2": 302, "templat": 304}, "envversion": {"sphinx.domains.c": 2, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 6, "sphinx.domains.index": 1, "sphinx.domains.javascript": 2, "sphinx.domains.math": 2, "sphinx.domains.python": 3, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinx.ext.intersphinx": 1, "sphinxcontrib.bibtex": 9, "sphinx": 56}}) \ No newline at end of file diff --git a/docs/poli-docs/_build/html/understanding_foldx/01-single-mutation-using-foldx/index.html b/docs/poli-docs/_build/html/understanding_foldx/01-single-mutation-using-foldx/index.html index 1aecf8ad..54f474a6 100644 --- a/docs/poli-docs/_build/html/understanding_foldx/01-single-mutation-using-foldx/index.html +++ b/docs/poli-docs/_build/html/understanding_foldx/01-single-mutation-using-foldx/index.html @@ -832,7 +832,7 @@

        Computing the mutation’s energy 
           ********************************************
    ***                                      ***
-   ***             FoldX 4 (c)              ***
+   ***             FoldX 5 (c)            ***
    ***                                      ***
    ***     code by the FoldX Consortium     ***
    ***                                      ***
@@ -846,6 +846,7 @@ 
        Computing the mutation’s energy
        Starting BuildModel
+
        BackHbond       =               -142.58
+SideHbond       =               -48.61
+Energy_VdW      =               -179.63
+Electro         =               -8.33
+Energy_SolvP    =               245.28
+Energy_SolvH    =               -238.89
+Energy_vdwclash =               3.42
+energy_torsion  =               6.70
+backbone_vdwclash=              158.16
+Entropy_sidec   =               105.87
+Entropy_mainc   =               231.69
+water bonds     =               0.00
+helix dipole    =               -8.75
+loop_entropy    =               0.00
+cis_bond        =               0.00
+disulfide       =               0.00
+kn electrostatic=               0.00
+partial covalent interactions = 0.00
+Energy_Ionisation =             1.56
+Entropy Complex =               0.00
+-----------------------------------------------------------
+Total          = 				  -32.28
+
+Starting BuildModel
 Reading MA0G;
 Residue to Mutate META0 has residue index 0
 Mutating residue = META0 into GLY
 
        
 
        
 
        Your file run OK
-End time of FoldX: Fri Dec 22 12:10:14 2023
-Total time spend: 20.63 seconds.
+End time of FoldX: Wed Feb  7 16:44:52 2024
+Total time spend: 22.96 seconds.
 validated file "101m_Repair_1.pdb" => successfully finished
 Cleaning BuildModel...DONE
 
        
 
        
-
        CompletedProcess(args=['/Users/sjt972/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/sjt972/Projects/protein-optimization-docs/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)
+
        CompletedProcess(args=['/Users/sjt972/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)
 
        
 
        
 
        
@@ -958,6 +982,18 @@ 
        Computing the mutation’s energy
+
        /var/folders/l3/qk9dx6g958765kmn_2wn34t00000gn/T/ipykernel_25734/1758354106.py:1: DeprecationWarning: 
+Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),
+(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)
+but was not found to be installed on your system.
+If this would cause problems for you,
+please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466
+        
+  import pandas as pd
+
        
+
        
+
        
 
        
 
        Of all these columns, we are interested in the total energy (the predicted overall stability of the protein, according to foldx). Let’s check what the total energy was for both of these:
        
 
        
diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/RaSP.html b/docs/poli-docs/_build/html/using_poli/objective_repository/RaSP.html
index 6198ed55..2edf3d27 100644
--- a/docs/poli-docs/_build/html/using_poli/objective_repository/RaSP.html
+++ b/docs/poli-docs/_build/html/using_poli/objective_repository/RaSP.html
@@ -583,7 +583,7 @@ 
        How to run
        conda activate poli__rasp
 
        
 
        
-
        Supposing you have 3ned.pdb in the same directory as this script:
        
+
        Assuming you have 3ned.pdb in the same directory as this script:
        
 
        from pathlib import Path
 
 import numpy as np
@@ -598,7 +598,7 @@ 
        How to run# You could have more if you want.
     ]
 
-    problem_info, f_rasp, x0, y0, _ = objective_factory.create(
+    f_rasp, x0, y0 = objective_factory.create(
         name="rasp",
         wildtype_pdb_path=wildtype_pdb_paths_for_rasp,
     )
@@ -624,7 +624,7 @@ 
        How to run
 
        
-
        Supposing you have 3ned.pdb in the same directory as this script:
        
+
        Assuming you have 3ned.pdb in the same directory as this script:
        
 
        from pathlib import Path
 
 import numpy as np
@@ -639,7 +639,7 @@ 
        How to run# You could have more if you want.
     ]
 
-    problem_info, f_rasp, x0, y0, _ = objective_factory.create(
+    f_rasp, x0, y0 = objective_factory.create(
         name="rasp",
         wildtype_pdb_path=wildtype_pdb_paths_for_rasp,
     )
diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/aloha.html b/docs/poli-docs/_build/html/using_poli/objective_repository/aloha.html
index ae5e7ab4..81a08519 100644
--- a/docs/poli-docs/_build/html/using_poli/objective_repository/aloha.html
+++ b/docs/poli-docs/_build/html/using_poli/objective_repository/aloha.html
@@ -570,7 +570,7 @@ 
        How to runfrom poli import objective_factory
 
 # How to create
-problem_info, f, x0, y0, run_info = objective_factory.create(name="aloha")
+f, x0, y0 = objective_factory.create(name="aloha")
 
 # Example input:
 x = np.array([["A", "L", "O", "O", "F"]])  # must be of shape [b, L], in this case [1, 5].
diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/dockstring.html b/docs/poli-docs/_build/html/using_poli/objective_repository/dockstring.html
index bde3fb06..acef7183 100644
--- a/docs/poli-docs/_build/html/using_poli/objective_repository/dockstring.html
+++ b/docs/poli-docs/_build/html/using_poli/objective_repository/dockstring.html
@@ -616,7 +616,7 @@ 
        How to runfrom poli import objective_factory
 
 if __name__ == "__main__":
-    problem_info, f, x0, y0, _ = objective_factory.create(
+    f, x0, y0 = objective_factory.create(
         name="dockstring",
         target_name="DRD2",
         string_representation="SMILES",
diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/drd3_docking.html b/docs/poli-docs/_build/html/using_poli/objective_repository/drd3_docking.html
index 209468a8..73364965 100644
--- a/docs/poli-docs/_build/html/using_poli/objective_repository/drd3_docking.html
+++ b/docs/poli-docs/_build/html/using_poli/objective_repository/drd3_docking.html
@@ -651,12 +651,12 @@ 
        How to run
 
 
        
+(Isolated) in the poli__tdc environment
        
 
        After the setup described above, you can simply run the following code from
        
 
        from poli import objective_factory
 
 # How to create
-problem_info, f, x0, y0, run_info = objective_factory.create(
+f, x0, y0 = objective_factory.create(
     name="drd3_docking",
     force_register=True
 )
diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_rfp_lambo.html b/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_rfp_lambo.html
index df57fb54..8c6ccc07 100644
--- a/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_rfp_lambo.html
+++ b/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_rfp_lambo.html
@@ -577,7 +577,7 @@ 
        foldx
 
        
 
        Python environment#
        
-
        We expect you to have cloned and installed the lambo repository. Since there are some files we can’t install automatically using pip install git+..., we ask you to create a conda environment for the lambo tasks:
        
+
        We recommend that you have cloned and installed the lambo repository. Since there are some files we can’t install automatically using pip install git+..., we recommend that you create a conda environment for the lambo tasks:
        
 
        # From the root of the poli repository
 conda env create --file src/poli/objective_repository/foldx_rfp_lambo/environment.yml
 
        
@@ -602,6 +602,10 @@ 
        lambo
        the rfp data: see ~/lambo/assets/fpbase

      Make sure the data is avaliable.

      +
      +

      We can install lambo automatically

      +

      These steps can be skipped. If so, we will install LaMBO automatically and download the relevant files using PyGithub. That being said, the API of GitHub limits queries if you are doing anonymous queries. If you decide to skip installing lambo, we recommend that you add an environment variable called GITHUB_TOKEN_FOR_POLI whose value is a personal token. See how to create one here.

      +
      @@ -619,8 +623,8 @@

      How to runfrom poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( - name="foldx_rfp", +f, x0, y0 = objective_factory.create( + name="foldx_rfp_lambo", ) # Example input: diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_sasa.html b/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_sasa.html index 76a04c12..4cbb8c5e 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_sasa.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_sasa.html @@ -607,7 +607,7 @@

      How to runwildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_sasa", wildtype_pdb_file=wildtype_pdb_file ) @@ -634,7 +634,7 @@

      How to runwildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_sasa", wildtype_pdb_file=wildtype_pdb_file, force_register=True, diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_stability.html b/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_stability.html index 6958aad2..7a7ad250 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_stability.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/foldx_stability.html @@ -607,7 +607,7 @@

      How to runwildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_stability", wildtype_pdb_file=wildtype_pdb_file ) @@ -634,7 +634,7 @@

      How to runwildtype_pdb_file = Path("path/to/wildtype.pdb") # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="foldx_stability", wildtype_pdb_file=wildtype_pdb_file, force_register=True, diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/penalized_logp_lambo.html b/docs/poli-docs/_build/html/using_poli/objective_repository/penalized_logp_lambo.html index 500ad52d..f6eed841 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/penalized_logp_lambo.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/penalized_logp_lambo.html @@ -607,7 +607,7 @@

      How to runfrom poli import objective_factory # Using create -problem_info, f, x0, y0, _ = objective_factory.create(name="penalized_logp_lambo") +f, x0, y0 = objective_factory.create(name="penalized_logp_lambo") # An example input print(x0) @@ -627,12 +627,6 @@

      Other keyword arguments:penalized: bool = True. Whether we are evaluating penalized logP or not.

    4. string_representation: str = "SMILES". Can be either "SMILES" or "SELFIES".

      5. -
      1
      diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_logp.html b/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_logp.html index 4bb3eb6e..28134b3b 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_logp.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_logp.html @@ -581,7 +581,7 @@

      How to runfrom poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_logp", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, @@ -604,7 +604,7 @@

      How to runfrom poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_logp", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_qed.html b/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_qed.html index 4beb63bb..3ca1bd97 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_qed.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/rdkit_qed.html @@ -580,7 +580,7 @@

      How to runfrom poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_qed", string_representation="SELFIES", # Can be either SMILES or SELFIES force_register=True, @@ -603,7 +603,7 @@

      How to runfrom poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="rdkit_qed", alphabet=alphabet, string_representation="SELFIES", # Can be either SMILES or SELFIES diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/sa_tdc.html b/docs/poli-docs/_build/html/using_poli/objective_repository/sa_tdc.html index fd3f8301..902df403 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/sa_tdc.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/sa_tdc.html @@ -539,13 +539,7 @@

      Contents

      @@ -568,21 +562,10 @@

      About#

      Prerequisites#

      -
      -

      Create the poli__lambo environment#

      -
      -

      Create the environment from the yml file#

      -

      This can easily be done by running

      -
      # From the base of the poli repo
-conda env create --file src/poli/objective_repository/sa_tdc/environment.yml
-
      -
      -
      -

      How to run#

      -

      You can only run this objective function either in the poli__lambo environment, or as an isolated process (which runs this environment underneath).

      +

      You can only run this objective function either in the poli__tdc environment, or as an isolated process (which runs this environment underneath).

      Warning

      Running this objective function will create an ./oracle folder on your working directory, where it will download the relevant files for the oracle to work.

      @@ -590,7 +573,7 @@

      How to run
      +(Isolated) in the poli__tdc environment

      After the setup described above, you can simply run the following code from

      from pathlib import Path
 
@@ -599,7 +582,7 @@ 
      How to runfrom poli import objective_factory
 
 # How to create
-problem_info, f, x0, y0, run_info = objective_factory.create(
+f, x0, y0 = objective_factory.create(
     name="sa_tdc",
     force_register=True
 )
@@ -681,13 +664,7 @@ 
      How to run
      diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/template.html b/docs/poli-docs/_build/html/using_poli/objective_repository/template.html index e724a8fa..54c7c2ea 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/template.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/template.html @@ -576,7 +576,7 @@

      How to runfrom poli import objective_factory # How to create -problem_info, f, x0, y0, run_info = objective_factory.create(name="problem_name") +f, x0, y0 = objective_factory.create(name="problem_name") # Example input: x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/toy_continuous_problems.html b/docs/poli-docs/_build/html/using_poli/objective_repository/toy_continuous_problems.html index a813be24..5a9108e4 100644 --- a/docs/poli-docs/_build/html/using_poli/objective_repository/toy_continuous_problems.html +++ b/docs/poli-docs/_build/html/using_poli/objective_repository/toy_continuous_problems.html @@ -605,7 +605,7 @@

      How to runn_dimensions = 2 # it's 2 by default. # How to create -problem_info, f, x0, y0, run_info = objective_factory.create( +f, x0, y0 = objective_factory.create( name="toy_continuous_problem", function_name=function_name, n_dimensions=n_dimensions, # For some, this can be arbitrary. @@ -623,7 +623,7 @@

      How to run

      Creating problems with low intrinsic dimensionality#

      Some optimization algorithms (like LineBO or SAASBO) rely on the assumption that there is a low intrinsic dimensionality to the problem. Roughly speaking, this means that only a subset of the variables are actually relevant to the problem in question. This poli objective allows you to create such problems. For example, consider camelback_2d (which is usually only defined in two dimensions). You can embed this function into, say, 30 dimensions by creating the objective as follows:

      -
      problem_info, f, x0, y0, run_info = objective_factory.create(
+
      f, x0, y0 = objective_factory.create(
     name="toy_continuous_problem",
     function_name="camelback_2d",
     embed_in=30,  #  This will create a function that takes 30d input values
diff --git a/docs/poli-docs/_build/html/using_poli/objective_repository/white_noise.html b/docs/poli-docs/_build/html/using_poli/objective_repository/white_noise.html
index 36f24665..1f6b12f7 100644
--- a/docs/poli-docs/_build/html/using_poli/objective_repository/white_noise.html
+++ b/docs/poli-docs/_build/html/using_poli/objective_repository/white_noise.html
@@ -572,7 +572,7 @@ 
      How to runfrom poli import objective_factory
 
 # How to create
-problem_info, f, x0, y0, run_info = objective_factory.create(name="white_noise")
+f, x0, y0 = objective_factory.create(name="white_noise")
 
 # Example input:
 x = np.array([["1", "2", "3"]])  # must be of shape [b, L], in this case [1, 3].
diff --git a/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html b/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html
index 02a4ec0d..03ac5f18 100644
--- a/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html
+++ b/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html
@@ -562,7 +562,7 @@ 
      Stability optimization is a registered problem
 
      
 
      from poli.core.registry import get_problems
-get_problems(include_repository=True)
+get_problems(only_available=False)
 
      
 
      
 
      
@@ -580,8 +580,8 @@ 
      Stability optimization is a registered problem
 
      from poli import objective_factory
 
-problem_info, f, x0, y0, run_info = objective_factory.create(
+f, x0, y0 = objective_factory.create(
     name="foldx_stability",
     caller_info=None,
     observer=None,
@@ -658,87 +658,63 @@ 
      Defining the objective functionHide code cell output
 
 
      
-
      poli 🧪: Creating the objective from the repository.
+
      poli 🧪: creating an isolated black box function.
+poli 🧪: starting the isolated objective process.
 
      
 
      
-
         ********************************************
-   ***                                      ***
-   ***             FoldX 5 (c)            ***
-   ***                                      ***
-   ***     code by the FoldX Consortium     ***
-   ***                                      ***
-   ***     Jesper Borg, Frederic Rousseau   ***
-   ***    Joost Schymkowitz, Luis Serrano   ***
-   ***    Peter Vanhee, Erik Verschueren    ***
-   ***     Lies Baeten, Javier Delgado      ***
-   ***       and Francois Stricher          ***
-   *** and any other of the 9! permutations ***
-   ***   based on an original concept by    ***
-   ***   Raphael Guerois and Luis Serrano   ***
-   ********************************************
-
-1 models read: 3ned_Repair.pdb
-1 models read: 3ned_Repair.pdb
+
      Traceback (most recent call last):
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 138, in run
+    f, x0, y0 = objective_factory.create(**kwargs)
+TypeError: create() got an unexpected keyword argument 'caller_info'
 
      
 
      
-
      BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
+
      Traceback (most recent call last):
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 176, in <module>
+    run(factory_kwargs[0], args.objective_name, args.port, args.password)
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 145, in run
+    raise e
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 138, in run
+    f, x0, y0 = objective_factory.create(**kwargs)
+TypeError: create() got an unexpected keyword argument 'caller_info'
 
      
 
      
-
      BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-Starting BuildModel
-Reading EA1E;
-Residue to Mutate GLUA1 has residue index 0
-Mutating residue = GLUA1 into GLU
-
      
-
      
-
      Your file run OK
-End time of FoldX: Fri Jan 19 09:18:37 2024
-Total time spend: 2.67 seconds.
-validated file "3ned_Repair_1.pdb" => successfully finished
-Cleaning BuildModel...DONE
+
      ---------------------------------------------------------------------------
+TypeError                                 Traceback (most recent call last)
+Cell In[5], line 3
+      1 from poli import objective_factory
+----> 3 f, x0, y0 = objective_factory.create(
+      4     name="foldx_stability",
+      5     caller_info=None,
+      6     observer=None,
+      7     wildtype_pdb_path=wildtype_pdb_path
+      8 )
+
+File ~/Projects/poli/src/poli/objective_factory.py:439, in create(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
+    437 if not quiet:
+    438     print(f"poli 🧪: creating an isolated black box function.")
+--> 439 f, x0, y0 = __create_as_isolated_process(
+    440     name,
+    441     seed=seed,
+    442     batch_size=batch_size,
+    443     parallelize=parallelize,
+    444     num_workers=num_workers,
+    445     evaluation_budget=evaluation_budget,
+    446     quiet=quiet,
+    447     **kwargs_for_factory,
+    448 )
+    449 problem_information = f.info
+    451 # instantiate observer (if desired)
+
+File ~/Projects/poli/src/poli/objective_factory.py:278, in __create_as_isolated_process(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
+    276     e, tb = msg
+    277     print(tb)
+--> 278     raise e
+    279 else:
+    280     raise ValueError(
+    281         f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION"
+    282     )
+
+TypeError: create() got an unexpected keyword argument 'caller_info'
 
      
 
      
 
      
@@ -809,9 +785,8 @@ 
      Optimizing using a 
      BackHbond       =               -178.70
+
+BackHbond       =               -178.70
 SideHbond       =               -76.61
 Energy_VdW      =               -267.80
 Electro         =               -13.75
@@ -821,7 +796,7 @@ 
      Optimizing using a 
      BackHbond       =               -178.70
+Total          = 				  -9.41
+
+
+BackHbond       =               -178.70
 SideHbond       =               -76.61
 Energy_VdW      =               -267.80
 Electro         =               -13.75
@@ -845,7 +820,7 @@ 
      Optimizing using a 
      Your file run OK
-End time of FoldX: Fri Jan 19 09:18:49 2024
-Total time spend: 8.69 seconds.
+Reading NA194F;
+Residue to Mutate ASNA194 has residue index 193
+Mutating residue = ASNA194 into PHE
+Your file run OK
+End time of FoldX: Fri Jan 19 09:51:22 2024
+Total time spend: 6.54 seconds.
 validated file "3ned_Repair_1.pdb" => successfully finished
 Cleaning BuildModel...DONE
-
      
-
      
-
         ********************************************
+   ********************************************
    ***                                      ***
    ***             FoldX 5 (c)            ***
    ***                                      ***
@@ -889,9 +860,8 @@ 
      Optimizing using a 
      BackHbond       =               -178.70
+
+BackHbond       =               -178.70
 SideHbond       =               -76.61
 Energy_VdW      =               -267.80
 Electro         =               -13.75
@@ -913,9 +883,9 @@ 
      Optimizing using a 
      BackHbond       =               -178.70
+
+
+BackHbond       =               -178.70
 SideHbond       =               -76.61
 Energy_VdW      =               -267.80
 Electro         =               -13.75
@@ -939,19 +909,17 @@ 
      Optimizing using a 
      Your file run OK
-End time of FoldX: Fri Jan 19 09:18:51 2024
-Total time spend: 1.53 seconds.
+Reading QA114S,NA194F;
+Residue to Mutate GLNA114 has residue index 113
+Residue to Mutate ASNA194 has residue index 193
+Mutating residue = ASNA194 into PHE
+Mutating residue = GLNA114 into SER
+Your file run OK
+End time of FoldX: Fri Jan 19 09:51:32 2024
+Total time spend: 8.65 seconds.
 validated file "3ned_Repair_1.pdb" => successfully finished
 Cleaning BuildModel...DONE
-
      
-
      
-
         ********************************************
+   ********************************************
    ***                                      ***
    ***             FoldX 5 (c)            ***
    ***                                      ***
@@ -969,9 +937,8 @@ 
      Optimizing using a 
      BackHbond       =               -178.70
+
+BackHbond       =               -178.70
 SideHbond       =               -76.61
 Energy_VdW      =               -267.80
 Electro         =               -13.75
@@ -993,9 +960,9 @@ 
      Optimizing using a 
      BackHbond       =               -178.70
+
+
+BackHbond       =               -178.70
 SideHbond       =               -76.61
 Energy_VdW      =               -267.80
 Electro         =               -13.75
@@ -1019,14 +986,16 @@ 
      Optimizing using a 
      Your file run OK
-End time of FoldX: Fri Jan 19 09:18:57 2024
-Total time spend: 4.86 seconds.
+Reading DA3M,QA114S,NA194F;
+Residue to Mutate ASPA3 has residue index 2
+Residue to Mutate GLNA114 has residue index 113
+Residue to Mutate ASNA194 has residue index 193
+Mutating residue = ASPA3 into MET
+Mutating residue = ASNA194 into PHE
+Mutating residue = GLNA114 into SER
+Your file run OK
+End time of FoldX: Fri Jan 19 09:51:42 2024
+Total time spend: 9.23 seconds.
 validated file "3ned_Repair_1.pdb" => successfully finished
 Cleaning BuildModel...DONE
 
      
@@ -1047,9 +1016,9 @@ 
      Checking the results
 
      
 
      
-
      All y values: [array([[9.41639]]), array([[8.99477]]), array([[8.42085]]), array([[3.16703]])]
-best stability: [9.41639]
-Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYNTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK
+
      All y values: [array([[9.41639]]), array([[13.0629]]), array([[13.5983]]), array([[13.1298]])]
+best stability: [13.5983]
+Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLSDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYFTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK
 
      
 
      
 
      
diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/defining_an_observer.html b/docs/poli-docs/_build/html/using_poli/the_basics/defining_an_observer.html
index affbc221..ecd49da9 100644
--- a/docs/poli-docs/_build/html/using_poli/the_basics/defining_an_observer.html
+++ b/docs/poli-docs/_build/html/using_poli/the_basics/defining_an_observer.html
@@ -786,7 +786,7 @@ 
      Logging a couple queries of observer = SimpleObserver()
 
 # We instantiate the objective function
-problem_info, f, x0, y0, _ = objective_factory.create(
+f, x0, y0 = objective_factory.create(
     name="aloha",
     observer=observer,
 )
@@ -799,16 +799,8 @@ 
      Logging a couple queries of Hide code cell output
 
 
      
-
      /Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html
-  from .autonotebook import tqdm as notebook_tqdm
-
      
-
      
-
      2023-12-22 12:10:31,253	INFO util.py:154 -- Missing packages: ['ipywidgets']. Run `pip install -U ipywidgets`, then restart the notebook server for rich notebook output.
-
      
-
      
-
      WARNING:tensorflow:From /Users/sjt972/anaconda3/envs/poli-docs/lib/python3.9/site-packages/tensorflow/python/compat/v2_compat.py:108: disable_resource_variables (from tensorflow.python.ops.variable_scope) is deprecated and will be removed in a future version.
-Instructions for updating:
-non-resource variables are not supported in the long term
+
      poli 🧪: Creating the objective from the repository.
+poli 🧪: initializing the observer.
 
      
 
      
 
      
diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/intro_to_poli.html b/docs/poli-docs/_build/html/using_poli/the_basics/intro_to_poli.html
index 6416991f..2ca6087c 100644
--- a/docs/poli-docs/_build/html/using_poli/the_basics/intro_to_poli.html
+++ b/docs/poli-docs/_build/html/using_poli/the_basics/intro_to_poli.html
@@ -596,7 +596,7 @@ 
      Identify the objective function
 
      
 
      
-
      ['aloha', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_select', 'penalized_logp_lambo', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']
+
      ['aloha', 'dockstring', 'foldx_stability', 'gfp_select', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']
 
      
 
      
 
      
@@ -609,7 +609,7 @@ 
      Identify the objective function
 
      
 
      
-
      ['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']
+
      ['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'rfp_foldx_stability_and_sasa', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']
 
      
 
      
 
      
@@ -623,7 +623,7 @@ 
      Identify the objective function
 
      from poli import objective_factory
 
-problem_info, f, x0, y0, _ = objective_factory.create(name="white_noise")
+f, x0, y0 = objective_factory.create(name="white_noise")
 
      
 
      
 
      
@@ -655,8 +655,12 @@ 
      Using a solver, or creating your own<
 
      
 
      
 
      
+
      /Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html
+  from .autonotebook import tqdm as notebook_tqdm
+
      
+
      
 
      x0: [['1' '2' '3']]
-y0: [[0.57433265]]
+y0: [[-1.16173153]]
 
      
 
      
 
      
@@ -669,7 +673,7 @@ 
      Using a solver, or creating your own<
 
      
 
      
 
      
-
      array([['1', '4', '3']], dtype='<U1')
+
      array([['1', '2', '6']], dtype='<U1')
 
      
 
      
 
      
@@ -706,7 +710,7 @@ 
      Optimizing
 
      
 
      
-
      [['6' '2' '6']]
+
      [['1' '3' '0']]
 
      
 
      
 
      
diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html b/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html
index 8c066360..6237f52e 100644
--- a/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html
+++ b/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html
@@ -576,7 +576,7 @@ 
      Running objective functions in isolation
 
      from poli import create
 
-problem_info, f, x0, y0, _ = create(
+f, x0, y0 = create(
     name="dockstring",
     target_name="drd2"  # The target protein.
 )
@@ -588,8 +588,71 @@ 
      Running objective functions in isolation
      /Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.
-  warnings.warn(
+
      Traceback (most recent call last):
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 135, in run
+    objective_factory: AbstractProblemFactory = dynamically_instantiate(
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 102, in dynamically_instantiate
+    raise e
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 92, in dynamically_instantiate
+    exec(command)
+  File "<string>", line 1, in <module>
+ModuleNotFoundError: No module named 'register'
+
      
+
      
+
      CRITICAL:root:Path: /opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin:/opt/homebrew/bin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/Users/sjt972/.cargo/bin:/Users/sjt972/anaconda3/bin
+CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring']
+CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
+CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
+Traceback (most recent call last):
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 176, in <module>
+    run(factory_kwargs[0], args.objective_name, args.port, args.password)
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 145, in run
+    raise e
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 135, in run
+    objective_factory: AbstractProblemFactory = dynamically_instantiate(
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 102, in dynamically_instantiate
+    raise e
+  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 92, in dynamically_instantiate
+    exec(command)
+  File "<string>", line 1, in <module>
+ModuleNotFoundError: No module named 'register'
+
      
+
      
+
      ---------------------------------------------------------------------------
+ModuleNotFoundError                       Traceback (most recent call last)
+Cell In[2], line 3
+      1 from poli import create
+----> 3 f, x0, y0 = create(
+      4     name="dockstring",
+      5     target_name="drd2"  # The target protein.
+      6 )
+
+File ~/Projects/poli/src/poli/objective_factory.py:439, in create(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
+    437 if not quiet:
+    438     print(f"poli 🧪: creating an isolated black box function.")
+--> 439 f, x0, y0 = __create_as_isolated_process(
+    440     name,
+    441     seed=seed,
+    442     batch_size=batch_size,
+    443     parallelize=parallelize,
+    444     num_workers=num_workers,
+    445     evaluation_budget=evaluation_budget,
+    446     quiet=quiet,
+    447     **kwargs_for_factory,
+    448 )
+    449 problem_information = f.info
+    451 # instantiate observer (if desired)
+
+File ~/Projects/poli/src/poli/objective_factory.py:278, in __create_as_isolated_process(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
+    276     e, tb = msg
+    277     print(tb)
+--> 278     raise e
+    279 else:
+    280     raise ValueError(
+    281         f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION"
+    282     )
+
+ModuleNotFoundError: No module named 'register'
 
      
 
      
 
      
@@ -644,7 +707,7 @@ 
      When you have the right dependencies…create method returns the actual objective function. Let’s use for example rdkit_logp:
      
 
      
 
      
-
      problem_info, f_logp, x0_logp, y0_logp, _ = create(
+
      f_logp, x0_logp, y0_logp = create(
     name="rdkit_logp"
 )
 
      
diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/optimizing_an_objective_function.html b/docs/poli-docs/_build/html/using_poli/the_basics/optimizing_an_objective_function.html
index 9be57211..8dc6604f 100644
--- a/docs/poli-docs/_build/html/using_poli/the_basics/optimizing_an_objective_function.html
+++ b/docs/poli-docs/_build/html/using_poli/the_basics/optimizing_an_objective_function.html
@@ -598,7 +598,7 @@ 
      Instancing the problem and solverassert "our_aloha" in get_problems()
 
     # Creating an instance of the problem
-    problem_info, f, x0, y0, run_info = objective_factory.create(
+    f, x0, y0 = objective_factory.create(
         name="our_aloha", caller_info=None, observer=None
     )
 
diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/registering_an_objective_function.html b/docs/poli-docs/_build/html/using_poli/the_basics/registering_an_objective_function.html
index 6331d098..85b044b6 100644
--- a/docs/poli-docs/_build/html/using_poli/the_basics/registering_an_objective_function.html
+++ b/docs/poli-docs/_build/html/using_poli/the_basics/registering_an_objective_function.html
@@ -738,7 +738,7 @@ 
      Calling the registered problemif __name__ == "__main__":
     # Creating an instance of the problem
-    problem_info, f, x0, y0, run_info = objective_factory.create(
+    f, x0, y0 = objective_factory.create(
         name="our_aloha", caller_info=None, observer=None
     )
     print(x0, y0)
diff --git a/docs/poli-docs/_build/html/using_poli_baselines/bayesian_optimization.html b/docs/poli-docs/_build/html/using_poli_baselines/bayesian_optimization.html
index e14dd9e4..4210886a 100644
--- a/docs/poli-docs/_build/html/using_poli_baselines/bayesian_optimization.html
+++ b/docs/poli-docs/_build/html/using_poli_baselines/bayesian_optimization.html
@@ -570,7 +570,7 @@ 
      How to runfrom poli_baselines.solvers import VanillaBayesianOptimization
 
-problem_info, f_ackley, _, _, _ = objective_factory.create(
+f_ackley, _, _ = objective_factory.create(
     name="toy_continuous_problem",
     function_name="ackley_function_01",
     n_dimensions=2,
diff --git a/docs/poli-docs/_build/html/using_poli_baselines/line_bayesian_optimization.html b/docs/poli-docs/_build/html/using_poli_baselines/line_bayesian_optimization.html
index 21766ca6..806e1c34 100644
--- a/docs/poli-docs/_build/html/using_poli_baselines/line_bayesian_optimization.html
+++ b/docs/poli-docs/_build/html/using_poli_baselines/line_bayesian_optimization.html
@@ -567,7 +567,7 @@ 
      How to runfrom poli_baselines.solvers import LineBO
 
-problem_info, f_ackley, _, _, _ = objective_factory.create(
+f_ackley, _, _ = objective_factory.create(
     name="toy_continuous_problem",
     function_name="ackley_function_01",
     n_dimensions=2,
diff --git a/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb b/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb
index 226d1b9f..291a008d 100644
--- a/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb
@@ -59,7 +59,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 1,
    "metadata": {
     "tags": [
      "remove-output"
@@ -69,10 +69,10 @@
     {
      "data": {
       "text/plain": [
-       "PosixPath('/Users/migd/Projects/protein-opt/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/rotabase.txt')"
+       "PosixPath('/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/rotabase.txt')"
       ]
      },
-     "execution_count": 3,
+     "execution_count": 1,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -111,7 +111,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 2,
    "metadata": {
     "tags": [
      "remove-output"
@@ -121,11 +121,11 @@
     {
      "data": {
       "text/plain": [
-       "(PosixPath('/Users/migd/Projects/protein-opt/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/101m.pdb'),\n",
-       " )"
+       "(PosixPath('/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/101m.pdb'),\n",
+       " )"
       ]
      },
-     "execution_count": 4,
+     "execution_count": 2,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -150,7 +150,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -181,7 +181,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 4,
    "metadata": {
     "tags": [
      "hide-output"
@@ -256,7 +256,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 5,
    "metadata": {
     "tags": [
      "remove-output"
@@ -267,77 +267,77 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=N) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=N) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CA) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CA) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=C) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=C) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=O) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=O) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CB) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CB) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'S' for Atom (name=SD) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'S' for Atom (name=SD) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE3) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE3) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ3) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ3) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CH2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CH2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NZ) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NZ) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG1) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OH) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OH) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND2) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OXT) with given element ''\n",
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OXT) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n"
      ]
     }
@@ -359,7 +359,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [
     {
@@ -388,7 +388,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
@@ -446,7 +446,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -467,7 +467,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -531,7 +531,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -559,7 +559,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 11,
    "metadata": {
     "tags": [
      "hide-output"
@@ -572,7 +572,7 @@
      "text": [
       "   ********************************************\n",
       "   ***                                      ***\n",
-      "   ***             FoldX 4 (c)              ***\n",
+      "   ***             FoldX 5 (c)            ***\n",
       "   ***                                      ***\n",
       "   ***     code by the FoldX Consortium     ***\n",
       "   ***                                      ***\n",
@@ -587,6 +587,43 @@
       "   ********************************************\n",
       "\n",
       "1 models read: 101m_Repair.pdb\n",
+      "1 models read: 101m_Repair.pdb\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "BackHbond       =               -142.58\n",
+      "SideHbond       =               -48.61\n",
+      "Energy_VdW      =               -179.63\n",
+      "Electro         =               -8.33\n",
+      "Energy_SolvP    =               245.28\n",
+      "Energy_SolvH    =               -238.89\n",
+      "Energy_vdwclash =               3.42\n",
+      "energy_torsion  =               6.70\n",
+      "backbone_vdwclash=              158.16\n",
+      "Entropy_sidec   =               105.87\n",
+      "Entropy_mainc   =               231.69\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               -8.75\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               0.00\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.56\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -32.28\n",
+      "\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "\n",
       "BackHbond       =               -142.58\n",
       "SideHbond       =               -48.61\n",
@@ -614,10 +651,16 @@
       "Starting BuildModel\n",
       "Reading MA0G;\n",
       "Residue to Mutate META0 has residue index 0\n",
-      "Mutating residue = META0 into GLY\n",
+      "Mutating residue = META0 into GLY\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "Your file run OK\n",
-      "End time of FoldX: Mon Aug  7 10:34:55 2023\n",
-      "Total time spend: 54.97 seconds.\n",
+      "End time of FoldX: Wed Feb  7 16:44:52 2024\n",
+      "Total time spend: 22.96 seconds.\n",
       "validated file \"101m_Repair_1.pdb\" => successfully finished\n",
       "Cleaning BuildModel...DONE\n"
      ]
@@ -625,10 +668,10 @@
     {
      "data": {
       "text/plain": [
-       "CompletedProcess(args=['/Users/migd/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/migd/Projects/protein-opt/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)"
+       "CompletedProcess(args=['/Users/sjt972/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)"
       ]
      },
-     "execution_count": 13,
+     "execution_count": 11,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -664,7 +707,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -700,9 +743,24 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 13,
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/var/folders/l3/qk9dx6g958765kmn_2wn34t00000gn/T/ipykernel_25734/1758354106.py:1: DeprecationWarning: \n",
+      "Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),\n",
+      "(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)\n",
+      "but was not found to be installed on your system.\n",
+      "If this would cause problems for you,\n",
+      "please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466\n",
+      "        \n",
+      "  import pandas as pd\n"
+     ]
+    }
+   ],
    "source": [
     "import pandas as pd\n",
     "\n",
@@ -725,7 +783,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 14,
    "metadata": {},
    "outputs": [
     {
@@ -774,7 +832,7 @@
        "1  WT_101m_Repair_1.pdb     -34.3436"
       ]
      },
-     "execution_count": 16,
+     "execution_count": 14,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -813,7 +871,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 15,
    "metadata": {},
    "outputs": [
     {
@@ -882,7 +940,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.17"
+   "version": "3.9.18"
   }
  },
  "nbformat": 4,
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
index c2ac9731..b8fae11c 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
@@ -42,6 +42,7 @@
        " 'rasp',\n",
        " 'rdkit_logp',\n",
        " 'rdkit_qed',\n",
+       " 'rfp_foldx_stability_and_sasa',\n",
        " 'sa_tdc',\n",
        " 'super_mario_bros',\n",
        " 'toy_continuous_problem',\n",
@@ -55,7 +56,7 @@
    ],
    "source": [
     "from poli.core.registry import get_problems\n",
-    "get_problems(include_repository=True)"
+    "get_problems(only_available=False)"
    ]
   },
   {
@@ -101,7 +102,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "3ned_Repair.pdb                    optimizing_protein_stability.ipynb\n"
+      "3ned_Repair.pdb                    optimizing_protein_stability.ipynb\r\n"
      ]
     }
    ],
@@ -167,89 +168,53 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "poli 🧪: Creating the objective from the repository.\n",
-      "   ********************************************\n",
-      "   ***                                      ***\n",
-      "   ***             FoldX 5 (c)            ***\n",
-      "   ***                                      ***\n",
-      "   ***     code by the FoldX Consortium     ***\n",
-      "   ***                                      ***\n",
-      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
-      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
-      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
-      "   ***     Lies Baeten, Javier Delgado      ***\n",
-      "   ***       and Francois Stricher          ***\n",
-      "   *** and any other of the 9! permutations ***\n",
-      "   ***   based on an original concept by    ***\n",
-      "   ***   Raphael Guerois and Luis Serrano   ***\n",
-      "   ********************************************\n",
-      "\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "Starting BuildModel\n",
-      "Reading EA1E;\n",
-      "Residue to Mutate GLUA1 has residue index 0\n",
-      "Mutating residue = GLUA1 into GLU\n",
-      "Your file run OK\n",
-      "End time of FoldX: Fri Jan 19 09:51:02 2024\n",
-      "Total time spend: 2.64 seconds.\n",
-      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
-      "Cleaning BuildModel...DONE\n"
+      "poli 🧪: creating an isolated black box function.\n",
+      "poli 🧪: starting the isolated objective process.\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Traceback (most recent call last):\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 138, in run\n",
+      "    f, x0, y0 = objective_factory.create(**kwargs)\n",
+      "TypeError: create() got an unexpected keyword argument 'caller_info'\n",
+      "\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Traceback (most recent call last):\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 176, in \n",
+      "    run(factory_kwargs[0], args.objective_name, args.port, args.password)\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 145, in run\n",
+      "    raise e\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 138, in run\n",
+      "    f, x0, y0 = objective_factory.create(**kwargs)\n",
+      "TypeError: create() got an unexpected keyword argument 'caller_info'\n"
+     ]
+    },
+    {
+     "ename": "TypeError",
+     "evalue": "create() got an unexpected keyword argument 'caller_info'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[5], line 3\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpoli\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m objective_factory\n\u001b[0;32m----> 3\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43mobjective_factory\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcreate\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m      4\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mfoldx_stability\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m      5\u001b[0m \u001b[43m    \u001b[49m\u001b[43mcaller_info\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m      6\u001b[0m \u001b[43m    \u001b[49m\u001b[43mobserver\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m      7\u001b[0m \u001b[43m    \u001b[49m\u001b[43mwildtype_pdb_path\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwildtype_pdb_path\u001b[49m\n\u001b[1;32m      8\u001b[0m \u001b[43m)\u001b[49m\n",
+      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:439\u001b[0m, in \u001b[0;36mcreate\u001b[0;34m(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    437\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m quiet:\n\u001b[1;32m    438\u001b[0m     \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mpoli 🧪: creating an isolated black box function.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[0;32m--> 439\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43m__create_as_isolated_process\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    440\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    441\u001b[0m \u001b[43m    \u001b[49m\u001b[43mseed\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mseed\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    442\u001b[0m \u001b[43m    \u001b[49m\u001b[43mbatch_size\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbatch_size\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    443\u001b[0m \u001b[43m    \u001b[49m\u001b[43mparallelize\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparallelize\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    444\u001b[0m \u001b[43m    \u001b[49m\u001b[43mnum_workers\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnum_workers\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    445\u001b[0m \u001b[43m    \u001b[49m\u001b[43mevaluation_budget\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mevaluation_budget\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    446\u001b[0m \u001b[43m    \u001b[49m\u001b[43mquiet\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquiet\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    447\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs_for_factory\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    448\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    449\u001b[0m problem_information \u001b[38;5;241m=\u001b[39m f\u001b[38;5;241m.\u001b[39minfo\n\u001b[1;32m    451\u001b[0m \u001b[38;5;66;03m# instantiate observer (if desired)\u001b[39;00m\n",
+      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:278\u001b[0m, in \u001b[0;36m__create_as_isolated_process\u001b[0;34m(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    276\u001b[0m     e, tb \u001b[38;5;241m=\u001b[39m msg\n\u001b[1;32m    277\u001b[0m     \u001b[38;5;28mprint\u001b[39m(tb)\n\u001b[0;32m--> 278\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m e\n\u001b[1;32m    279\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    280\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m    281\u001b[0m         \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInternal error: received \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mmsg_type\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m when expecting SETUP or EXCEPTION\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m    282\u001b[0m     )\n",
+      "\u001b[0;31mTypeError\u001b[0m: create() got an unexpected keyword argument 'caller_info'"
      ]
     }
    ],
    "source": [
     "from poli import objective_factory\n",
     "\n",
-    "problem_info, f, x0, y0, run_info = objective_factory.create(\n",
+    "f, x0, y0 = objective_factory.create(\n",
     "    name=\"foldx_stability\",\n",
     "    caller_info=None,\n",
     "    observer=None,\n",
@@ -626,7 +591,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.17"
+   "version": "3.9.18"
   }
  },
  "nbformat": 4,
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb
index 1d47ff39..e4c42fc7 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb
@@ -310,7 +310,16 @@
      "hide-output"
     ]
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: Creating the objective from the repository.\n",
+      "poli 🧪: initializing the observer.\n"
+     ]
+    }
+   ],
    "source": [
     "from poli import objective_factory\n",
     "\n",
@@ -318,7 +327,7 @@
     "observer = SimpleObserver()\n",
     "\n",
     "# We instantiate the objective function\n",
-    "problem_info, f, x0, y0, _ = objective_factory.create(\n",
+    "f, x0, y0 = objective_factory.create(\n",
     "    name=\"aloha\",\n",
     "    observer=observer,\n",
     ")"
@@ -333,7 +342,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [
     {
@@ -358,7 +367,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
@@ -386,7 +395,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [
     {
@@ -448,7 +457,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.17"
+   "version": "3.9.18"
   }
  },
  "nbformat": 4,
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb
index bf0e0c1a..d2a04e19 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb
@@ -66,7 +66,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "['aloha', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_select', 'penalized_logp_lambo', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']\n"
+      "['aloha', 'dockstring', 'foldx_stability', 'gfp_select', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']\n"
      ]
     }
    ],
@@ -91,7 +91,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']\n"
+      "['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'rfp_foldx_stability_and_sasa', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']\n"
      ]
     }
    ],
@@ -128,7 +128,7 @@
    "source": [
     "from poli import objective_factory\n",
     "\n",
-    "problem_info, f, x0, y0, _ = objective_factory.create(name=\"white_noise\")"
+    "f, x0, y0 = objective_factory.create(name=\"white_noise\")"
    ]
   },
   {
@@ -159,12 +159,20 @@
    "execution_count": 4,
    "metadata": {},
    "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "  from .autonotebook import tqdm as notebook_tqdm\n"
+     ]
+    },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
       "x0: [['1' '2' '3']]\n",
-      "y0: [[0.24476048]]\n"
+      "y0: [[-1.16173153]]\n"
      ]
     }
    ],
@@ -196,7 +204,7 @@
     {
      "data": {
       "text/plain": [
-       "array([['2', '2', '3']], dtype='\", line 1, in \n",
+      "ModuleNotFoundError: No module named 'register'\n",
+      "\n"
+     ]
+    },
     {
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n",
-      "  warnings.warn(\n"
+      "CRITICAL:root:Path: /opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin:/opt/homebrew/bin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/Users/sjt972/.cargo/bin:/Users/sjt972/anaconda3/bin\n",
+      "CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring']\n",
+      "CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring\n",
+      "CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring\n",
+      "Traceback (most recent call last):\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 176, in \n",
+      "    run(factory_kwargs[0], args.objective_name, args.port, args.password)\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 145, in run\n",
+      "    raise e\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 135, in run\n",
+      "    objective_factory: AbstractProblemFactory = dynamically_instantiate(\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 102, in dynamically_instantiate\n",
+      "    raise e\n",
+      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 92, in dynamically_instantiate\n",
+      "    exec(command)\n",
+      "  File \"\", line 1, in \n",
+      "ModuleNotFoundError: No module named 'register'\n"
+     ]
+    },
+    {
+     "ename": "ModuleNotFoundError",
+     "evalue": "No module named 'register'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mModuleNotFoundError\u001b[0m                       Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[2], line 3\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpoli\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m create\n\u001b[0;32m----> 3\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43mcreate\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m      4\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mdockstring\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m      5\u001b[0m \u001b[43m    \u001b[49m\u001b[43mtarget_name\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mdrd2\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m  \u001b[49m\u001b[38;5;66;43;03m# The target protein.\u001b[39;49;00m\n\u001b[1;32m      6\u001b[0m \u001b[43m)\u001b[49m\n",
+      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:439\u001b[0m, in \u001b[0;36mcreate\u001b[0;34m(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    437\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m quiet:\n\u001b[1;32m    438\u001b[0m     \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mpoli 🧪: creating an isolated black box function.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[0;32m--> 439\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43m__create_as_isolated_process\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    440\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    441\u001b[0m \u001b[43m    \u001b[49m\u001b[43mseed\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mseed\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    442\u001b[0m \u001b[43m    \u001b[49m\u001b[43mbatch_size\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbatch_size\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    443\u001b[0m \u001b[43m    \u001b[49m\u001b[43mparallelize\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparallelize\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    444\u001b[0m \u001b[43m    \u001b[49m\u001b[43mnum_workers\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnum_workers\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    445\u001b[0m \u001b[43m    \u001b[49m\u001b[43mevaluation_budget\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mevaluation_budget\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    446\u001b[0m \u001b[43m    \u001b[49m\u001b[43mquiet\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquiet\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    447\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs_for_factory\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    448\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    449\u001b[0m problem_information \u001b[38;5;241m=\u001b[39m f\u001b[38;5;241m.\u001b[39minfo\n\u001b[1;32m    451\u001b[0m \u001b[38;5;66;03m# instantiate observer (if desired)\u001b[39;00m\n",
+      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:278\u001b[0m, in \u001b[0;36m__create_as_isolated_process\u001b[0;34m(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    276\u001b[0m     e, tb \u001b[38;5;241m=\u001b[39m msg\n\u001b[1;32m    277\u001b[0m     \u001b[38;5;28mprint\u001b[39m(tb)\n\u001b[0;32m--> 278\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m e\n\u001b[1;32m    279\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    280\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m    281\u001b[0m         \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInternal error: received \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mmsg_type\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m when expecting SETUP or EXCEPTION\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m    282\u001b[0m     )\n",
+      "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'register'"
      ]
     }
    ],
    "source": [
     "from poli import create\n",
     "\n",
-    "problem_info, f, x0, y0, _ = create(\n",
+    "f, x0, y0 = create(\n",
     "    name=\"dockstring\",\n",
     "    target_name=\"drd2\"  # The target protein.\n",
     ")"
@@ -190,7 +234,7 @@
     }
    ],
    "source": [
-    "problem_info, f_logp, x0_logp, y0_logp, _ = create(\n",
+    "f_logp, x0_logp, y0_logp = create(\n",
     "    name=\"rdkit_logp\"\n",
     ")"
    ]
diff --git a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Average_101m_Repair.fxout b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Average_101m_Repair.fxout
index c06ff184..fc76f8c1 100644
--- a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Average_101m_Repair.fxout
+++ b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Average_101m_Repair.fxout
@@ -9,3 +9,4 @@ Output type: BuildModel
 Pdb	SD	total energy	Backbone Hbond	Sidechain Hbond	Van der Waals	Electrostatics	Solvation Polar	Solvation Hydrophobic	Van der Waals clashes	entropy sidechain	entropy mainchain	sloop_entropy	mloop_entropy	cis_bond	torsional clash	backbone clash	helix dipole	water bridge	disulfide	electrostatic kon	partial covalent bonds	energy Ionisation	Entropy Complex
 101m_Repair_1	0	2.59783	-0.0104632	-0.262957	1.83503	-0.379823	0.00867772	3.33628	-0.0772417	-1.21489	-0.526276	0	0	0	-0.0266575	-0.0410968	-0.0882147	0	0	0	0	0.00436099	0
 101m_Repair_1	0	2.59783	-0.0104632	-0.262957	1.83503	-0.379823	0.00867772	3.33628	-0.0772417	-1.21489	-0.526276	0	0	0	-0.0266575	-0.0410968	-0.0882147	0	0	0	0	0.00436099	0
+101m_Repair_1	0	2.59783	-0.0104632	-0.262957	1.83503	-0.379823	0.00867772	3.33628	-0.0772417	-1.21489	-0.526276	0	0	0	-0.0266575	-0.0410968	-0.0882147	0	0	0	0	0.00436099	0
diff --git a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Dif_101m_Repair.fxout b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Dif_101m_Repair.fxout
index 3675b49e..0ba55a05 100644
--- a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Dif_101m_Repair.fxout
+++ b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Dif_101m_Repair.fxout
@@ -9,3 +9,4 @@ Output type: BuildModel
 Pdb	total energy	Backbone Hbond	Sidechain Hbond	Van der Waals	Electrostatics	Solvation Polar	Solvation Hydrophobic	Van der Waals clashes	entropy sidechain	entropy mainchain	sloop_entropy	mloop_entropy	cis_bond	torsional clash	backbone clash	helix dipole	water bridge	disulfide	electrostatic kon	partial covalent bonds	energy Ionisation	Entropy Complex
 101m_Repair_1.pdb	2.59783	-0.0104632	-0.262957	1.83503	-0.379823	0.00867772	3.33628	-0.0772417	-1.21489	-0.526276	0	0	0	-0.0266575	-0.0410968	-0.0882147	0	0	0	0	0.00436099	0
 101m_Repair_1.pdb	2.59783	-0.0104632	-0.262957	1.83503	-0.379823	0.00867772	3.33628	-0.0772417	-1.21489	-0.526276	0	0	0	-0.0266575	-0.0410968	-0.0882147	0	0	0	0	0.00436099	0
+101m_Repair_1.pdb	2.59783	-0.0104632	-0.262957	1.83503	-0.379823	0.00867772	3.33628	-0.0772417	-1.21489	-0.526276	0	0	0	-0.0266575	-0.0410968	-0.0882147	0	0	0	0	0.00436099	0
diff --git a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/PdbList_101m_Repair.fxout b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/PdbList_101m_Repair.fxout
index 663e9a59..24e68cd7 100644
--- a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/PdbList_101m_Repair.fxout
+++ b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/PdbList_101m_Repair.fxout
@@ -2,3 +2,5 @@
 WT_101m_Repair_1.pdb
 101m_Repair_1.pdb
 WT_101m_Repair_1.pdb
+101m_Repair_1.pdb
+WT_101m_Repair_1.pdb
diff --git a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Raw_101m_Repair.fxout b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Raw_101m_Repair.fxout
index 0e4288dd..5851f4cd 100644
--- a/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Raw_101m_Repair.fxout
+++ b/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/Raw_101m_Repair.fxout
@@ -13,3 +13,5 @@ WT_101m_Repair_1.pdb	-34.3436	-141.831	-47.9784	-179.662	-8.13848	243.99	-239.23
 WT_101m_Repair_1.pdb	-34.3436	-141.831	-47.9784	-179.662	-8.13848	243.99	-239.232	3.40664	105.266	231.722	0	0	0	5.28162	157.882	-8.73035	0	0	0	0	1.56224	0
 101m_Repair_1.pdb	-31.7457	-141.841	-48.2413	-177.827	-8.5183	243.998	-235.896	3.3294	104.051	231.196	0	0	0	5.25497	157.841	-8.81857	0	0	0	0	1.5666	0
 WT_101m_Repair_1.pdb	-34.3436	-141.831	-47.9784	-179.662	-8.13848	243.99	-239.232	3.40664	105.266	231.722	0	0	0	5.28162	157.882	-8.73035	0	0	0	0	1.56224	0
+101m_Repair_1.pdb	-31.7457	-141.841	-48.2413	-177.827	-8.5183	243.998	-235.896	3.3294	104.051	231.196	0	0	0	5.25497	157.841	-8.81857	0	0	0	0	1.5666	0
+WT_101m_Repair_1.pdb	-34.3436	-141.831	-47.9784	-179.662	-8.13848	243.99	-239.232	3.40664	105.266	231.722	0	0	0	5.28162	157.882	-8.73035	0	0	0	0	1.56224	0
diff --git a/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb b/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
index 16982d55..ef3c971f 100644
--- a/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
+++ b/docs/poli-docs/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
@@ -42,6 +42,7 @@
        " 'rasp',\n",
        " 'rdkit_logp',\n",
        " 'rdkit_qed',\n",
+       " 'rfp_foldx_stability_and_sasa',\n",
        " 'sa_tdc',\n",
        " 'super_mario_bros',\n",
        " 'toy_continuous_problem',\n",
@@ -55,7 +56,7 @@
    ],
    "source": [
     "from poli.core.registry import get_problems\n",
-    "get_problems(include_repository=True)"
+    "get_problems(only_available=False)"
    ]
   },
   {
@@ -251,8 +252,6 @@
     "\n",
     "f, x0, y0 = objective_factory.create(\n",
     "    name=\"foldx_stability\",\n",
-    "    caller_info=None,\n",
-    "    observer=None,\n",
     "    wildtype_pdb_path=wildtype_pdb_path\n",
     ")"
    ]
@@ -626,7 +625,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.17"
+   "version": "3.9.18"
   },
   "orig_nbformat": 4
  },
diff --git a/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb b/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb
index 69b91785..c4d23c3f 100644
--- a/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb
+++ b/docs/poli-docs/using_poli/the_basics/defining_an_observer.ipynb
@@ -304,13 +304,33 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 6,
    "metadata": {
     "tags": [
      "hide-output"
     ]
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: Creating the objective from the repository.\n",
+      "poli 🧪: initializing the observer.\n"
+     ]
+    },
+    {
+     "ename": "ValueError",
+     "evalue": "too many values to unpack (expected 3)",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[6], line 7\u001b[0m\n\u001b[1;32m      4\u001b[0m observer \u001b[38;5;241m=\u001b[39m SimpleObserver()\n\u001b[1;32m      6\u001b[0m \u001b[38;5;66;03m# We instantiate the objective function\u001b[39;00m\n\u001b[0;32m----> 7\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m objective_factory\u001b[38;5;241m.\u001b[39mcreate(\n\u001b[1;32m      8\u001b[0m     name\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124maloha\u001b[39m\u001b[38;5;124m\"\u001b[39m,\n\u001b[1;32m      9\u001b[0m     observer\u001b[38;5;241m=\u001b[39mobserver,\n\u001b[1;32m     10\u001b[0m )\n",
+      "\u001b[0;31mValueError\u001b[0m: too many values to unpack (expected 3)"
+     ]
+    }
+   ],
    "source": [
     "from poli import objective_factory\n",
     "\n",
@@ -448,7 +468,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.17"
+   "version": "3.9.18"
   },
   "orig_nbformat": 4
  },
diff --git a/docs/poli-docs/using_poli/the_basics/results/2f354fa8-4e76-4d19-816b-7e836ef8868b/metadata.json b/docs/poli-docs/using_poli/the_basics/results/2f354fa8-4e76-4d19-816b-7e836ef8868b/metadata.json
new file mode 100644
index 00000000..f8529602
--- /dev/null
+++ b/docs/poli-docs/using_poli/the_basics/results/2f354fa8-4e76-4d19-816b-7e836ef8868b/metadata.json
@@ -0,0 +1 @@
+{"name": "aloha", "max_sequence_length": 5, "aligned": true, "alphabet": ["A", "B", "C", "D", "E", "F", "G", "H", "I", "J", "K", "L", "M", "N", "O", "P", "Q", "R", "S", "T", "U", "V", "W", "X", "Y", "Z"], "log_transform_recommended": false, "caller_info": null, "x0": [["A", "L", "O", "O", "F"]], "y0": [[3]], "seed": null}
\ No newline at end of file
diff --git a/docs/poli-docs/using_poli/the_basics/results/30092169-1146-42e0-b224-15966256072d/metadata.json b/docs/poli-docs/using_poli/the_basics/results/30092169-1146-42e0-b224-15966256072d/metadata.json
new file mode 100644
index 00000000..f8529602
--- /dev/null
+++ b/docs/poli-docs/using_poli/the_basics/results/30092169-1146-42e0-b224-15966256072d/metadata.json
@@ -0,0 +1 @@
+{"name": "aloha", "max_sequence_length": 5, "aligned": true, "alphabet": ["A", "B", "C", "D", "E", "F", "G", "H", "I", "J", "K", "L", "M", "N", "O", "P", "Q", "R", "S", "T", "U", "V", "W", "X", "Y", "Z"], "log_transform_recommended": false, "caller_info": null, "x0": [["A", "L", "O", "O", "F"]], "y0": [[3]], "seed": null}
\ No newline at end of file
diff --git a/docs/poli-docs/using_poli/the_basics/results/30092169-1146-42e0-b224-15966256072d/results.txt b/docs/poli-docs/using_poli/the_basics/results/30092169-1146-42e0-b224-15966256072d/results.txt
new file mode 100644
index 00000000..090f58cf
--- /dev/null
+++ b/docs/poli-docs/using_poli/the_basics/results/30092169-1146-42e0-b224-15966256072d/results.txt
@@ -0,0 +1,3 @@
+[['M', 'I', 'G', 'U', 'E']]	[[0]]
+[['F', 'L', 'E', 'A', 'S']]	[[1]]
+[['A', 'L', 'O', 'H', 'A']]	[[5]]
diff --git a/docs/poli-docs/using_poli/the_basics/results/3ecac8e0-bae0-4ff0-acf0-15300557dcd6/metadata.json b/docs/poli-docs/using_poli/the_basics/results/3ecac8e0-bae0-4ff0-acf0-15300557dcd6/metadata.json
new file mode 100644
index 00000000..f8529602
--- /dev/null
+++ b/docs/poli-docs/using_poli/the_basics/results/3ecac8e0-bae0-4ff0-acf0-15300557dcd6/metadata.json
@@ -0,0 +1 @@
+{"name": "aloha", "max_sequence_length": 5, "aligned": true, "alphabet": ["A", "B", "C", "D", "E", "F", "G", "H", "I", "J", "K", "L", "M", "N", "O", "P", "Q", "R", "S", "T", "U", "V", "W", "X", "Y", "Z"], "log_transform_recommended": false, "caller_info": null, "x0": [["A", "L", "O", "O", "F"]], "y0": [[3]], "seed": null}
\ No newline at end of file
diff --git a/docs/poli-docs/using_poli/the_basics/results/6025d62f-457f-4600-929a-fc6e6831b8de/metadata.json b/docs/poli-docs/using_poli/the_basics/results/6025d62f-457f-4600-929a-fc6e6831b8de/metadata.json
new file mode 100644
index 00000000..f8529602
--- /dev/null
+++ b/docs/poli-docs/using_poli/the_basics/results/6025d62f-457f-4600-929a-fc6e6831b8de/metadata.json
@@ -0,0 +1 @@
+{"name": "aloha", "max_sequence_length": 5, "aligned": true, "alphabet": ["A", "B", "C", "D", "E", "F", "G", "H", "I", "J", "K", "L", "M", "N", "O", "P", "Q", "R", "S", "T", "U", "V", "W", "X", "Y", "Z"], "log_transform_recommended": false, "caller_info": null, "x0": [["A", "L", "O", "O", "F"]], "y0": [[3]], "seed": null}
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diff --git a/docs/poli-docs/using_poli/the_basics/results/6025d62f-457f-4600-929a-fc6e6831b8de/results.txt b/docs/poli-docs/using_poli/the_basics/results/6025d62f-457f-4600-929a-fc6e6831b8de/results.txt
new file mode 100644
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@@ -0,0 +1,3 @@
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+[['F', 'L', 'E', 'A', 'S']]	[[1]]
+[['A', 'L', 'O', 'H', 'A']]	[[5]]
diff --git a/docs/poli-docs/using_poli/the_basics/results/65f8bdc3-8cd1-48e2-8cd7-effd83c2860c/metadata.json b/docs/poli-docs/using_poli/the_basics/results/65f8bdc3-8cd1-48e2-8cd7-effd83c2860c/metadata.json
new file mode 100644
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--- /dev/null
+++ b/docs/poli-docs/using_poli/the_basics/results/65f8bdc3-8cd1-48e2-8cd7-effd83c2860c/metadata.json
@@ -0,0 +1 @@
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\ No newline at end of file

From 2e8a1369df6670c5c8368ac80f0586d5cd76b246 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= 
Date: Wed, 14 Feb 2024 16:20:01 -0500
Subject: [PATCH 3/4] Updates the build to the changes in the interface

---
 .../_build/.doctrees/environment.pickle       | Bin 1404897 -> 1398398 bytes
 .../index.doctree                             | Bin 64891 -> 64883 bytes
 .../optimizing_protein_stability.doctree      | Bin 52324 -> 30511 bytes
 .../the_basics/intro_to_poli.doctree          | Bin 32030 -> 32022 bytes
 .../using_poli/the_basics/isolation.doctree   | Bin 29604 -> 28462 bytes
 .../base.ipynb                                | 196 +++++++++++
 .../poli-docs/_build/.jupyter_cache/global.db | Bin 40960 -> 40960 bytes
 .../optimizing_protein_stability.ipynb        |   5 +-
 .../using_poli/the_basics/isolation.err.log   |   2 +-
 docs/poli-docs/_build/html/searchindex.js     |   2 +-
 .../optimizing_protein_stability.html         | 312 +-----------------
 .../html/using_poli/the_basics/isolation.html |   2 +-
 .../index.ipynb                               | 188 ++++-------
 .../optimizing_protein_stability.ipynb        | 297 +----------------
 .../the_basics/defining_an_observer.ipynb     |  19 +-
 .../using_poli/the_basics/intro_to_poli.ipynb |  18 +-
 .../using_poli/the_basics/isolation.ipynb     |   2 +-
 17 files changed, 311 insertions(+), 732 deletions(-)
 create mode 100644 docs/poli-docs/_build/.jupyter_cache/executed/93cca8082af33d502625c354077d38c3/base.ipynb

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index 3bd5e9c99ff31f67c69458f34d5b1064e4a5c9eb..b863209f0d27923a5e19bddc06b2cd95385e94ed 100644
GIT binary patch
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 ModuleNotFoundError: No module named 'register'
 ----- stderr -----
-CRITICAL:root:Path: /opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin:/opt/homebrew/bin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/Users/sjt972/.cargo/bin:/Users/sjt972/anaconda3/bin
+CRITICAL:root:Path: /opt/homebrew/opt/openjdk/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin
 CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring']
 CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
 CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
diff --git a/docs/poli-docs/_build/html/searchindex.js b/docs/poli-docs/_build/html/searchindex.js
index 5498d034..1ef09fec 100644
--- a/docs/poli-docs/_build/html/searchindex.js
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128, 160, 164, 168, 174, 178, 184, 218, 224, 265, 276, 291, 296], "batch_siz": [3, 4, 10, 15, 20, 94, 100, 104, 108, 113, 119, 124, 128, 144, 160, 164, 168, 174, 178, 184, 218, 224, 265, 289, 294, 296, 302], "option": [3, 4, 10, 15, 17, 20, 22, 26, 27, 28, 29, 40, 42, 43, 44, 46, 49, 52, 59, 60, 66, 68, 69, 72, 73, 74, 86, 87, 94, 96, 100, 104, 108, 113, 119, 124, 128, 160, 164, 168, 174, 178, 184, 197, 218, 221, 224], "int": [3, 4, 10, 15, 17, 20, 32, 37, 56, 62, 68, 69, 86, 87, 91, 94, 96, 100, 104, 108, 113, 119, 124, 128, 149, 160, 164, 168, 174, 178, 184, 188, 189, 192, 194, 197, 218, 221, 224, 265, 266, 290, 291, 295, 296], "none": [3, 4, 10, 15, 20, 22, 26, 28, 29, 32, 43, 44, 46, 49, 59, 60, 66, 86, 87, 91, 94, 96, 100, 104, 108, 113, 119, 124, 128, 143, 145, 147, 160, 161, 164, 168, 174, 178, 184, 197, 218, 221, 224, 265, 266, 273, 274, 280, 281, 285, 286, 287, 289, 291, 295, 296], "parallel": [3, 4, 10, 20, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 168, 174, 178, 184, 218, 224, 265, 289, 294], "bool": [3, 4, 10, 17, 20, 25, 26, 27, 40, 41, 42, 43, 44, 49, 66, 68, 69, 72, 73, 74, 94, 96, 100, 104, 108, 113, 119, 124, 128, 140, 160, 164, 168, 174, 178, 184, 216, 218, 224, 265, 279, 295], "fals": [3, 4, 10, 17, 20, 25, 26, 27, 41, 42, 43, 44, 49, 66, 69, 72, 73, 74, 94, 96, 100, 104, 108, 113, 119, 124, 128, 139, 140, 146, 160, 164, 168, 174, 178, 184, 193, 218, 224, 265, 289, 291, 293, 295], "num_work": [3, 4, 10, 20, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 168, 174, 178, 184, 218, 224, 265, 289, 294], "evaluation_budget": [3, 4, 10, 20, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 168, 174, 178, 184, 218, 224, 265, 289, 294], "inf": [3, 4, 10, 20, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 168, 174, 178, 184, 218, 224, 265, 294], "base": [3, 6, 13, 32, 55, 106, 154, 267, 268, 270, 272, 275, 289, 293, 296, 302], "optim": [3, 17, 32, 65, 110, 166, 167, 199, 200, 217, 220, 252, 264, 269, 270, 272, 286, 290, 291, 296, 302, 303], 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101, 104, 105, 108, 109, 113, 119, 120, 124, 128, 129, 160, 164, 174, 178, 179, 184, 185, 218, 224, 275, 276, 279, 282, 289, 294], "inform": [3, 4, 6, 10, 15, 16, 20, 32, 46, 62, 93, 94, 96, 100, 101, 103, 104, 105, 108, 109, 113, 119, 120, 124, 128, 129, 160, 164, 171, 174, 178, 179, 184, 185, 218, 221, 224, 264, 265, 270, 291, 296], "provid": [3, 15, 46, 92, 109, 119, 124, 178, 268, 269, 270, 291, 293], "detail": [3, 9, 67, 90, 91, 270, 289, 293], "about": [3, 10, 27, 90, 91, 93, 94, 96, 265, 268, 269, 272, 289, 293, 296], "batch": [3, 4, 10, 15, 20, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218, 224], "size": [3, 4, 10, 15, 20, 37, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218, 224, 296, 298, 302], "evalu": [3, 4, 10, 14, 15, 20, 94, 96, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 179, 184, 218, 224, 266, 267, 279, 289, 290, 291, 294, 296], "default": [3, 4, 10, 15, 17, 20, 22, 27, 28, 29, 46, 49, 52, 66, 68, 69, 72, 73, 74, 94, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218, 224, 265, 266, 276, 277, 278, 286, 296, 297, 301], "flag": [3, 4, 10, 20, 26, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218], "indic": [3, 4, 10, 20, 26, 100, 104, 108, 113, 119, 124, 128, 134, 135, 160, 164, 174, 178, 184, 218, 266, 290], "whether": [3, 4, 10, 17, 20, 25, 26, 49, 72, 73, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218, 224, 249, 257, 270, 279, 280, 281, 291, 293, 296], "number": [3, 4, 10, 20, 37, 56, 62, 84, 85, 86, 87, 91, 94, 96, 100, 104, 108, 113, 119, 124, 128, 160, 164, 168, 174, 178, 184, 218, 224, 266, 272, 286, 290, 293, 295], "worker": [3, 4, 10, 20, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218, 224], "us": [3, 4, 7, 10, 20, 22, 26, 28, 29, 32, 43, 44, 46, 49, 51, 55, 56, 60, 64, 65, 66, 88, 89, 94, 96, 99, 100, 104, 106, 107, 108, 113, 119, 123, 124, 126, 128, 138, 139, 140, 160, 164, 166, 167, 168, 171, 172, 173, 174, 176, 177, 178, 180, 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296], "record": 3, "dure": [3, 62, 265, 286], "abstractobserv": [3, 28, 59, 94, 96, 291], "observer_info": 3, "given": [3, 15, 22, 43, 44, 56, 59, 60, 66, 69, 74, 103, 104, 105, 124, 136, 137, 138, 198, 266, 267, 271, 274, 290], "after": [3, 28, 32, 106, 265, 266, 270, 275, 276, 279, 282, 289, 290, 293, 296], "initi": [3, 4, 10, 15, 17, 20, 32, 46, 55, 62, 66, 93, 94, 96, 100, 104, 108, 113, 119, 124, 128, 160, 164, 174, 178, 184, 218, 224, 266, 270, 289, 290, 293, 296, 302], "set_observ": [3, 288], "set": [3, 26, 28, 29, 32, 55, 74, 106, 138, 140, 146, 152, 174, 178, 265, 266, 271, 274, 290, 291, 293], "reset_evaluation_budget": 3, "reset": [3, 96], "budget": [3, 10, 12, 20, 96, 119, 124, 128], "made": 3, "0": [3, 66, 68, 119, 124, 128, 156, 177, 193, 212, 266, 267, 268, 270, 271, 277, 278, 280, 281, 286, 287, 289, 290, 291, 293, 294, 295, 297, 298, 301], "__call__": [3, 4], "x": [3, 4, 15, 32, 46, 94, 96, 100, 104, 106, 124, 140, 145, 146, 174, 178, 201, 202, 203, 204, 205, 206, 207, 208, 210, 211, 212, 215, 216, 218, 224, 265, 266, 267, 271, 273, 274, 275, 280, 281, 285, 286, 287, 289, 290, 291, 296, 297], "context": [3, 15, 32, 46, 96, 100, 104, 124, 174, 178, 218, 224, 265, 291, 296], "input": [3, 10, 15, 22, 29, 34, 36, 94, 100, 104, 108, 124, 174, 178, 184, 218, 224, 265, 267, 268, 273, 275, 276, 277, 278, 279, 280, 281, 282, 285, 286, 287, 289, 290, 296, 297, 301, 302], "_black_box": [3, 4, 15, 100, 104, 124, 174, 178, 218, 224, 265, 296], "method": [3, 4, 6, 7, 10, 15, 17, 20, 32, 46, 55, 66, 70, 74, 93, 94, 100, 101, 104, 105, 108, 109, 113, 114, 119, 120, 124, 125, 128, 129, 132, 138, 149, 150, 151, 154, 155, 160, 161, 164, 165, 168, 169, 174, 175, 178, 179, 184, 185, 197, 218, 219, 221, 224, 225, 265, 266, 270, 276, 277, 278, 289, 290, 291, 293, 294, 295, 296], "termin": [3, 62, 274, 277, 278, 279, 280, 281, 291, 296], "__enter__": 3, "enter": 3, "manag": [3, 49, 96], "__exit__": 3, "exc_typ": 3, "exc_val": 3, "exc_tb": 3, "exit": 3, "__del__": 3, 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214, 216, 217, 218, 252, 265, 266, 267, 268, 270, 271, 274, 275, 279, 286, 289, 290, 291, 293, 294, 295, 296, 297, 298, 301, 302], "f": [4, 19, 64, 65, 94, 96, 118, 123, 127, 181, 265, 266, 267, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 285, 286, 287, 289, 291, 293, 294, 295, 296, 297, 298, 302, 303, 304], "abstractblackbox": [4, 10, 15, 94, 96, 113, 160, 164, 218, 265, 266, 289, 290, 291, 296], "A": [4, 17, 20, 24, 25, 26, 28, 37, 40, 41, 42, 43, 44, 60, 64, 66, 68, 69, 70, 72, 73, 90, 96, 99, 100, 101, 106, 110, 116, 118, 119, 123, 124, 126, 127, 128, 168, 174, 178, 180, 181, 182, 186, 196, 197, 199, 218, 220, 222, 224, 264, 267, 268, 270, 271, 272, 273, 277, 278, 291, 296], "wrapper": [4, 9, 93, 106, 110, 131, 148, 173, 177, 182, 268, 272, 302], "negat": 4, "If": [4, 15, 22, 25, 27, 28, 29, 32, 37, 40, 41, 42, 43, 44, 46, 49, 50, 56, 62, 65, 66, 68, 69, 70, 74, 86, 87, 94, 96, 173, 177, 216, 218, 265, 266, 267, 268, 269, 270, 274, 275, 276, 277, 278, 279, 280, 281, 285, 291, 293, 294, 295, 296], "you": [4, 66, 74, 106, 173, 174, 177, 178, 200, 265, 266, 267, 268, 269, 270, 271, 274, 276, 279, 280, 281, 282, 285, 286, 289, 290, 291, 293, 295, 296], "construct": [4, 155], "maxim": [4, 200, 215, 216, 266, 286], "minim": [4, 200, 256, 266, 272, 274, 290, 302], "latter": [4, 270], "onli": [4, 9, 25, 96, 131, 139, 148, 209, 213, 214, 265, 266, 267, 270, 271, 274, 275, 276, 278, 279, 282, 286, 289, 290, 295, 296], "differ": [4, 19, 68, 118, 123, 127, 181, 229, 265, 266, 267, 270, 271, 290, 291, 296], "return": [4, 6, 20, 22, 24, 25, 40, 41, 42, 43, 44, 50, 52, 56, 59, 60, 66, 68, 69, 70, 72, 73, 74, 90, 94, 95, 96, 101, 105, 120, 124, 129, 136, 137, 138, 141, 143, 156, 157, 168, 173, 174, 177, 178, 179, 185, 191, 194, 222, 223, 224, 265, 266, 273, 274, 276, 277, 278, 280, 281, 287, 289, 290, 294, 296], "instead": [4, 173, 200, 266, 277, 278, 290, 294], "same": [4, 69, 70, 166, 167, 168, 265, 267, 271, 293], "factori": [5, 6, 19, 24, 26, 27, 55, 60, 88, 89, 90, 91, 92, 94, 96, 97, 98, 99, 101, 102, 103, 105, 109, 111, 118, 119, 120, 121, 123, 124, 127, 129, 173, 177, 179, 181, 185, 217, 223, 265, 268, 289], "defin": [6, 28, 67, 180, 200, 252, 265, 266, 286, 293, 295], "interfac": [6, 65, 92, 268, 294], "instanc": [6, 10, 15, 101, 105, 108, 120, 129, 179, 185, 218, 267, 289, 296, 302], "get_setup_inform": [6, 101, 105, 109, 120, 129, 179, 185, 265, 296], "specifi": [6, 49, 50, 94, 101, 105, 120, 129, 137, 142, 150, 154, 179, 185, 217, 265, 270, 280, 281, 295, 296, 302], "metaclass": 7, "abstractproblemfactori": [7, 24, 26, 60, 265, 294, 296], "overrid": 7, "__repr__": 7, "__str__": 7, "arg": [7, 150, 151, 154, 155, 197, 265, 270, 289, 294], "kwarg": [7, 26, 60, 89, 90, 91, 150, 151, 154, 155, 197, 265, 289, 296], "contain": [8, 10, 16, 18, 21, 37, 51, 58, 60, 64, 67, 68, 69, 71, 89, 90, 91, 95, 134, 135, 152, 221, 229, 265, 267, 270, 277, 278, 296], "relat": [8, 18, 38, 63, 269], "around": [9, 106, 110, 173, 177, 182, 268, 272, 302], "therapeut": [9, 10, 107, 183, 264, 268, 272, 275, 282, 296], "data": [9, 10, 35, 49, 100, 104, 106, 139, 140, 146, 147, 152, 264, 268, 270, 272, 275, 276, 282, 296], "common": [9, 10, 92, 264, 268, 270, 272, 275, 282, 296, 302], "tdc": [9, 10, 106, 107, 182, 183, 184, 268, 272], "oracl": [9, 10, 107, 108, 182, 183, 184, 268, 272, 275, 282], "1": [9, 19, 27, 37, 65, 68, 70, 96, 103, 104, 105, 107, 110, 118, 123, 127, 134, 135, 139, 146, 156, 166, 167, 168, 171, 177, 181, 183, 184, 188, 200, 206, 215, 217, 221, 264, 266, 267, 268, 270, 271, 273, 275, 279, 280, 281, 285, 286, 287, 289, 290, 291, 293, 294, 296, 297, 298, 301, 302], "so": [9, 26, 70, 174, 178, 266, 270, 276, 279, 290, 294, 296], "far": [9, 266, 290], "support": [9, 248, 265, 267, 268, 290, 294], "two": [9, 56, 68, 267, 270, 277, 278, 280, 281, 286, 291, 294, 295, 296, 302], "drd3": [9, 106, 108, 109, 268, 272, 274], "synthet": [9, 182, 183, 184, 185, 268, 272], "access": [9, 49, 66, 106, 116, 119, 120, 126, 128, 129, 180, 183, 184, 185, 264, 265, 268, 270, 272, 275, 286], "see": [9, 43, 44, 67, 90, 91, 99, 106, 173, 177, 200, 217, 220, 223, 265, 267, 270, 271, 274, 276, 289, 293, 294, 296], "document": [9, 168, 267, 268, 270, 289, 294], "our": [9, 265, 266, 270, 272, 274, 277, 278, 289, 290, 291, 295, 296, 297, 298, 302], "more": [9, 67, 119, 124, 128, 220, 221, 265, 267, 270, 271, 289, 293], "refer": [9, 19, 65, 103, 104, 105, 106, 107, 110, 166, 167, 183, 268, 276, 279], "artifici": [9, 107, 183, 200], "intellig": [9, 107, 183], "foundat": [9, 107, 183], "scienc": [9, 107, 183, 264], "huang": [9, 107, 183, 264, 268, 275, 282], "kexin": [9, 264], "tianfan": [9, 264], "fu": [9, 107, 183, 264], "wenhao": [9, 264], "gao": [9, 107, 183, 264, 272], "yue": [9, 264], "zhao": [9, 264], "yusuf": [9, 264], "roohani": [9, 264], "jure": [9, 264], "leskovec": [9, 264], "connor": [9, 264], "w": [9, 64, 107, 183, 192, 197, 264, 268, 270, 275, 291], "colei": [9, 264, 268], "cao": [9, 264], "xiao": [9, 264], "jimeng": 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\ No newline at end of file
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109, 111, 118, 119, 120, 121, 123, 124, 127, 129, 173, 177, 179, 181, 185, 217, 223, 265, 268, 289], "defin": [6, 28, 67, 180, 200, 252, 265, 266, 286, 293, 295], "interfac": [6, 65, 92, 268, 294], "instanc": [6, 10, 15, 101, 105, 108, 120, 129, 179, 185, 218, 267, 289, 296, 302], "get_setup_inform": [6, 101, 105, 109, 120, 129, 179, 185, 265, 296], "specifi": [6, 49, 50, 94, 101, 105, 120, 129, 137, 142, 150, 154, 179, 185, 217, 265, 270, 280, 281, 295, 296, 302], "metaclass": 7, "abstractproblemfactori": [7, 24, 26, 60, 265, 294, 296], "overrid": 7, "__repr__": 7, "__str__": 7, "arg": [7, 150, 151, 154, 155, 197, 265, 270, 294], "kwarg": [7, 26, 60, 89, 90, 91, 150, 151, 154, 155, 197, 265, 296], "contain": [8, 10, 16, 18, 21, 37, 51, 58, 60, 64, 67, 68, 69, 71, 89, 90, 91, 95, 134, 135, 152, 221, 229, 265, 267, 270, 277, 278, 296], "relat": [8, 18, 38, 63, 269], "around": [9, 106, 110, 173, 177, 182, 268, 272, 302], "therapeut": [9, 10, 107, 183, 264, 268, 272, 275, 282, 296], 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264], "natur": 9, "chemic": [9, 103, 104, 105, 264], "biologi": [9, 106, 118, 123, 127, 181, 264, 275], "18": [9, 107, 183, 264], "10": [9, 37, 103, 104, 105, 107, 171, 183, 264, 297, 298, 301, 302], "octob": 9, "2022": [9, 65, 103, 104, 105, 107, 110, 166, 167, 183, 264, 268, 269, 270, 272, 274, 279, 289], "1033": [9, 107, 183], "36": 9, "http": [9, 37, 48, 49, 65, 67, 103, 104, 105, 106, 107, 110, 166, 167, 171, 183, 200, 220, 221, 264, 265, 267, 268, 269, 270, 276, 279, 289, 293, 296], "doi": [9, 103, 104, 105, 107, 171, 183, 264], "org": [9, 37, 65, 103, 104, 105, 107, 110, 166, 167, 171, 183, 200, 220, 221, 264, 270], "1038": [9, 107, 183], "s41589": [9, 107, 183], "022": [9, 107, 183], "01131": [9, 107, 183], "2": [9, 27, 37, 65, 68, 107, 118, 123, 127, 134, 135, 181, 183, 197, 200, 216, 218, 221, 264, 267, 270, 282, 285, 286, 287, 293, 294, 297, 301], "oracle_nam": [10, 108], "str": [10, 17, 20, 22, 23, 24, 25, 26, 27, 28, 29, 40, 41, 42, 43, 44, 46, 49, 50, 52, 55, 56, 59, 60, 62, 66, 68, 69, 70, 72, 73, 74, 89, 90, 91, 94, 96, 104, 108, 119, 124, 128, 161, 178, 190, 191, 197, 218, 265, 270, 277, 278, 279, 291, 296], "from_smil": [10, 108, 168, 174, 178, 184], "true": [10, 27, 40, 41, 42, 43, 44, 49, 66, 68, 69, 74, 94, 96, 108, 140, 155, 160, 168, 174, 178, 184, 216, 270, 275, 277, 278, 279, 280, 281, 282, 289, 291, 293, 295, 296], "kwargs_for_oracl": [10, 108], "repres": [10, 20, 56, 68, 73, 108, 154, 293], "It": [10, 26, 55, 56, 89, 106, 265, 267, 270, 274, 275, 289, 290, 293], "name": [10, 17, 22, 23, 26, 27, 28, 29, 46, 49, 50, 60, 62, 72, 73, 74, 89, 91, 94, 96, 104, 108, 218, 221, 265, 267, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 286, 287, 289, 291, 293, 294, 295, 296, 297, 301], "comput": [10, 19, 52, 66, 68, 70, 100, 104, 106, 108, 118, 119, 123, 124, 126, 127, 128, 166, 167, 172, 174, 178, 180, 181, 200, 264, 267, 268, 269, 271, 272, 275, 277, 278, 279, 282, 294], "dock": [10, 103, 104, 105, 106, 107, 108, 109, 264, 268, 272, 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294], "individu": [14, 15, 67, 191, 270, 289, 291, 294], "objective_funct": [15, 302], "list": [15, 17, 20, 25, 26, 28, 40, 41, 42, 43, 44, 59, 60, 66, 67, 68, 69, 70, 72, 73, 119, 124, 128, 134, 148, 155, 178, 189, 191, 194, 265, 268, 270, 271, 274, 277, 278, 289, 291, 293, 296], "multi": [15, 264, 302], "requir": [15, 20, 48, 49, 106, 173, 177, 265, 266, 268, 270, 271, 274, 289, 290, 291, 293, 294, 295], "valueerror": [15, 50, 69, 294], "e": [16, 49, 64, 70, 96, 100, 106, 134, 135, 139, 171, 174, 178, 179, 216, 224, 264, 266, 267, 268, 270, 271, 272, 274, 276, 277, 278, 279, 287, 290, 291, 294, 295, 296], "g": [16, 64, 70, 134, 135, 179, 266, 267, 268, 270, 272, 277, 278, 287, 290, 291, 295, 296], "alphabet": [16, 17, 20, 100, 104, 119, 124, 128, 178, 218, 265, 266, 276, 277, 278, 281, 289, 290, 291, 293, 296, 302, 303, 304], "sequenc": [16, 17, 65, 99, 100, 101, 110, 134, 135, 136, 137, 141, 142, 143, 166, 167, 264, 266, 268, 270, 273, 287, 289, 290, 293, 296], "length": [16, 17, 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"gfp_gp": 152, "make_va": [153, 154, 155, 156, 157, 158], "baseva": 154, "simpleva": 155, "build_va": 156, "identity_loss": 157, "summed_categorical_crossentropi": 158, "gfpcbasblackbox": 160, "gfpcbasproblemfactori": 161, "gfp_select": [162, 163, 164, 165], "gfpblackbox": 164, "gfpselectionproblemfactori": 165, "penalized_logp_lambo": [166, 167, 168, 169], "penalizedlogplamboblackbox": 168, "penalizedlogplamboproblemfactori": 169, "rdkit_logp": [172, 173, 174, 175], "logpblackbox": 174, "logpproblemfactori": 175, "rdkit_q": [176, 177, 178, 179], "qedblackbox": 178, "qedproblemfactori": 179, "rfp_foldx_stability_and_sasa": [180, 181], "sa_tdc": [182, 183, 184, 185], "sablackbox": 184, "saproblemfactori": 185, "super_mario_bro": [186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198], "level_util": [187, 188, 189, 190, 191, 192, 193, 194, 195], "add_padding_to_level": 188, "clean_level": 189, "level_to_arrai": 190, "level_to_list": 191, "levels_to_onehot": 192, "onehot_to_level": 193, "tensor_to_sim_level": 194, "vector": 195, "model": [196, 197, 198], "vaemario": 197, "load_example_model": 198, "toy_continuous_problem": [199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 251, 252, 253, 254], "definit": [200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216], "ackley_function_01": 201, "alpine_01": 202, "alpine_02": 203, "bent_cigar": 204, "brown": 205, "camelback_2d": 206, "chung_reynold": 207, "cosine_mixtur": 208, "cross_in_trai": 209, "deb_01": 210, "deb_02": 211, "deflected_corrugated_spr": 212, "easom": 213, "egg_hold": 214, "shifted_spher": 215, "styblinski_tang": 216, "toycontinuousblackbox": 218, "toycontinuousproblemfactori": 219, "toycontinuousproblem": 221, "white_nois": [222, 223, 224, 225], "whitenoiseblackbox": 224, "whitenoiseproblemfactori": 225, "registered_object": 226, "test": [227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 265, 267], "docs_exampl": [228, 229, 230, 231, 232, 233, 234, 235], "test_objective_funct": [229, 230, 231, 232, 233, 234, 235], "test_aloha_exampl": 230, "test_logp_exampl": 231, "test_logp_example_using_str": 232, "test_qed_exampl": 233, "test_qed_example_using_str": 234, "test_white_noise_exampl": 235, "basic_object": [237, 238, 239, 240, 241], "test_basic_object": [238, 239, 240], "test_registering_aloha": 239, "test_registering_white_nois": 240, "test_budget_exhaust": 241, "test_chemistry_object": 243, "test_foldx": 245, "test_foldx_rfp_lambo": 246, "test_rasp": 247, "test_basic_loop_without_cr": 248, "test_force_isol": 249, "test_passing_array_of_str": 250, "test_embedding_problems_into_higher_dim": [252, 253], "test_embed_camelback_into_high_dimens": 253, "test_instancing_of_toy_continuous_problem": 254, "test_minimal_working_exampl": [255, 256], "test_seed": [257, 258], "test_seeding_in_white_nois": 258, "test_foldx_interfac": 260, "test_protein_util": 261, "api": 263, "document": 263, "refer": [264, 304], "ad": [265, 266], "new": [265, 266], "problem": [265, 266, 268, 272, 286, 289, 290, 295, 296], "repositori": 265, "The": [265, 291, 293], "structur": 265, "A": 265, "gener": 265, "py": 265, "yml": [265, 275], "why": [265, 296], "conda": [265, 267, 296], "your": [265, 267, 293, 296], "option": 265, "make": [265, 275], "avail": 265, "depend": [265, 294, 296], "ar": [265, 270], "met": 265, "submit": [265, 266], "pull": [265, 266], "request": [265, 266], "optim": [266, 268, 283, 289, 293, 295, 297, 300, 301, 304], "baselin": [266, 267], "an": [266, 290, 291, 295, 296], "abstract": [266, 290, 291], "solver": [266, 268, 289, 290, 293, 295], "exampl": [266, 290, 291, 296], "randommut": [266, 289, 290], "get": [267, 268], "first": 267, "script": 267, "us": [267, 268, 275, 276, 277, 278, 279, 282, 289, 293], "librari": 268, "discret": [268, 296, 302], "function": [268, 272, 273, 285, 286, 287, 289, 293, 294, 295, 296], "black": [268, 294, 296], "box": [268, 294, 296], "toi": [268, 272, 286], "small": [268, 272], "molecul": [268, 272], "algorithm": [268, 299, 304], "cite": 268, "other": [268, 270, 272, 279], "relev": 268, "work": [268, 292], "contribut": 268, "comput": 270, "energi": 270, "singl": 270, "python": [270, 276, 279, 296], "set": [270, 275], "up": 270, "folder": [270, 275], "download": [270, 275], "pdb": 270, "repair": [270, 277, 278], "what": [270, 290, 293], "pars": 270, "wildtyp": 270, "defin": [270, 289, 290, 291, 296], "s": [270, 296], "sasa": [270, 276], "score": 270, "conclus": [270, 291, 293, 294, 295, 296], "rapid": 271, "stabil": [271, 276, 278, 289], "predict": 271, "how": [271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 285, 286, 287, 292, 297, 298, 301, 302, 303, 304], "warn": 271, "further": 271, "read": [271, 294], "all": [272, 275, 291], "about": [273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 285, 286, 287, 290, 297, 298, 301, 302, 303, 304], "drd3": 275, "dock": 275, "tdc": [275, 282], "add": [275, 296], "binari": 275, "path": [275, 296], "prepare_receptor": 275, "from": 275, "sure": 275, "you": [275, 277, 278, 294], "re": 275, "rfp": 276, "lambo": [276, 279], "we": [276, 277, 278], "can": [276, 277, 278], "automat": 276, "solvent": 277, "access": [277, 282], "penal": 279, "logp": [279, 280], "keyword": 279, "argument": 279, "log": [280, 291], "solubl": 280, "quantit": 281, "estim": 281, "druglik": 281, "qed": 281, "synthet": 282, "jump": 283, "super": 283, "mario": 283, "bro": 283, "therapeut": 284, "data": 284, "common": 284, "oracl": 284, "name": 285, "see": [285, 297, 302], "also": 285, "continu": 286, "low": 286, "intrins": 286, "dimension": 286, "white": 287, "nois": 287, "observ": [288, 291], "isol": [288, 294], "process": 288, "random": [289, 303], "mroug": 289, "check": 289, "result": 289, "poli_baselin": 290, "candid": 290, "want": 291, "more": [291, 294, 296, 297, 302], "complex": 291, "instanc": [291, 295], "simpl": 291, "initi": 291, "put": 291, "togeth": 291, "coupl": 291, "queri": 291, "dive": 292, "deeper": 292, "doe": 292, "under": 292, "hood": 292, "content": [292, 293], "usual": 293, "develop": 293, "loop": 293, "identifi": 293, "own": 293, "when": 294, "have": 294, "right": 294, "Is": 295, "factori": 296, "entir": 296, "need": 296, "where": 296, "thi": 296, "call": 296, "bayesian": [297, 300, 301], "cma": 298, "es": 298, "graph": 299, "genet": 299, "latent": 300, "space": 300, "line": 301, "nsga": 302, "2": 302, "templat": 304}, "envversion": {"sphinx.domains.c": 2, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 6, "sphinx.domains.index": 1, "sphinx.domains.javascript": 2, "sphinx.domains.math": 2, "sphinx.domains.python": 3, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinx.ext.intersphinx": 1, "sphinxcontrib.bibtex": 9, "sphinx": 56}})
\ No newline at end of file
diff --git a/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html b/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html
index 03ac5f18..b83af0ec 100644
--- a/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html
+++ b/docs/poli-docs/_build/html/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.html
@@ -645,8 +645,6 @@ 
      Defining the objective functionf, x0, y0 = objective_factory.create(
     name="foldx_stability",
-    caller_info=None,
-    observer=None,
     wildtype_pdb_path=wildtype_pdb_path
 )
 
      
@@ -662,61 +660,6 @@ 
      Defining the objective function
      Traceback (most recent call last):
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 138, in run
-    f, x0, y0 = objective_factory.create(**kwargs)
-TypeError: create() got an unexpected keyword argument 'caller_info'
-
      
-
      
-
      Traceback (most recent call last):
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 176, in <module>
-    run(factory_kwargs[0], args.objective_name, args.port, args.password)
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 145, in run
-    raise e
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 138, in run
-    f, x0, y0 = objective_factory.create(**kwargs)
-TypeError: create() got an unexpected keyword argument 'caller_info'
-
      
-
      
-
      ---------------------------------------------------------------------------
-TypeError                                 Traceback (most recent call last)
-Cell In[5], line 3
-      1 from poli import objective_factory
-----> 3 f, x0, y0 = objective_factory.create(
-      4     name="foldx_stability",
-      5     caller_info=None,
-      6     observer=None,
-      7     wildtype_pdb_path=wildtype_pdb_path
-      8 )
-
-File ~/Projects/poli/src/poli/objective_factory.py:439, in create(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
-    437 if not quiet:
-    438     print(f"poli 🧪: creating an isolated black box function.")
---> 439 f, x0, y0 = __create_as_isolated_process(
-    440     name,
-    441     seed=seed,
-    442     batch_size=batch_size,
-    443     parallelize=parallelize,
-    444     num_workers=num_workers,
-    445     evaluation_budget=evaluation_budget,
-    446     quiet=quiet,
-    447     **kwargs_for_factory,
-    448 )
-    449 problem_information = f.info
-    451 # instantiate observer (if desired)
-
-File ~/Projects/poli/src/poli/objective_factory.py:278, in __create_as_isolated_process(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
-    276     e, tb = msg
-    277     print(tb)
---> 278     raise e
-    279 else:
-    280     raise ValueError(
-    281         f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION"
-    282     )
-
-TypeError: create() got an unexpected keyword argument 'caller_info'
-
      
-
      
 
      
 
 
      
@@ -753,255 +696,20 @@ 
      Optimizing using a 
+
      /Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html
+  from .autonotebook import tqdm as notebook_tqdm
+
      
+
      
+
      
 
      
 
      And that’s it! You can optimize the objective function passed as black_box by just calling the .solve(n_iters) method: (be careful, this might take a while)
      
 
      
-
      
+
      
 
      solver.solve(max_iter=3)
 
      
 
      
 
      
-
      
-
-
-Hide code cell output
-
-
      
-
         ********************************************
-   ***                                      ***
-   ***             FoldX 5 (c)            ***
-   ***                                      ***
-   ***     code by the FoldX Consortium     ***
-   ***                                      ***
-   ***     Jesper Borg, Frederic Rousseau   ***
-   ***    Joost Schymkowitz, Luis Serrano   ***
-   ***    Peter Vanhee, Erik Verschueren    ***
-   ***     Lies Baeten, Javier Delgado      ***
-   ***       and Francois Stricher          ***
-   *** and any other of the 9! permutations ***
-   ***   based on an original concept by    ***
-   ***   Raphael Guerois and Luis Serrano   ***
-   ********************************************
-
-1 models read: 3ned_Repair.pdb
-1 models read: 3ned_Repair.pdb
-
-BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-
-BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-Starting BuildModel
-Reading NA194F;
-Residue to Mutate ASNA194 has residue index 193
-Mutating residue = ASNA194 into PHE
-Your file run OK
-End time of FoldX: Fri Jan 19 09:51:22 2024
-Total time spend: 6.54 seconds.
-validated file "3ned_Repair_1.pdb" => successfully finished
-Cleaning BuildModel...DONE
-   ********************************************
-   ***                                      ***
-   ***             FoldX 5 (c)            ***
-   ***                                      ***
-   ***     code by the FoldX Consortium     ***
-   ***                                      ***
-   ***     Jesper Borg, Frederic Rousseau   ***
-   ***    Joost Schymkowitz, Luis Serrano   ***
-   ***    Peter Vanhee, Erik Verschueren    ***
-   ***     Lies Baeten, Javier Delgado      ***
-   ***       and Francois Stricher          ***
-   *** and any other of the 9! permutations ***
-   ***   based on an original concept by    ***
-   ***   Raphael Guerois and Luis Serrano   ***
-   ********************************************
-
-1 models read: 3ned_Repair.pdb
-1 models read: 3ned_Repair.pdb
-
-BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-
-BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-Starting BuildModel
-Reading QA114S,NA194F;
-Residue to Mutate GLNA114 has residue index 113
-Residue to Mutate ASNA194 has residue index 193
-Mutating residue = ASNA194 into PHE
-Mutating residue = GLNA114 into SER
-Your file run OK
-End time of FoldX: Fri Jan 19 09:51:32 2024
-Total time spend: 8.65 seconds.
-validated file "3ned_Repair_1.pdb" => successfully finished
-Cleaning BuildModel...DONE
-   ********************************************
-   ***                                      ***
-   ***             FoldX 5 (c)            ***
-   ***                                      ***
-   ***     code by the FoldX Consortium     ***
-   ***                                      ***
-   ***     Jesper Borg, Frederic Rousseau   ***
-   ***    Joost Schymkowitz, Luis Serrano   ***
-   ***    Peter Vanhee, Erik Verschueren    ***
-   ***     Lies Baeten, Javier Delgado      ***
-   ***       and Francois Stricher          ***
-   *** and any other of the 9! permutations ***
-   ***   based on an original concept by    ***
-   ***   Raphael Guerois and Luis Serrano   ***
-   ********************************************
-
-1 models read: 3ned_Repair.pdb
-1 models read: 3ned_Repair.pdb
-
-BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-
-BackHbond       =               -178.70
-SideHbond       =               -76.61
-Energy_VdW      =               -267.80
-Electro         =               -13.75
-Energy_SolvP    =               374.21
-Energy_SolvH    =               -351.07
-Energy_vdwclash =               6.28
-energy_torsion  =               7.33
-backbone_vdwclash=              65.17
-Entropy_sidec   =               146.42
-Entropy_mainc   =               340.27
-water bonds     =               0.00
-helix dipole    =               0.00
-loop_entropy    =               0.00
-cis_bond        =               2.25
-disulfide       =               0.00
-kn electrostatic=               0.00
-partial covalent interactions = 0.00
-Energy_Ionisation =             1.77
-Entropy Complex =               0.00
------------------------------------------------------------
-Total          = 				  -9.41
-
-Starting BuildModel
-Reading DA3M,QA114S,NA194F;
-Residue to Mutate ASPA3 has residue index 2
-Residue to Mutate GLNA114 has residue index 113
-Residue to Mutate ASNA194 has residue index 193
-Mutating residue = ASPA3 into MET
-Mutating residue = ASNA194 into PHE
-Mutating residue = GLNA114 into SER
-Your file run OK
-End time of FoldX: Fri Jan 19 09:51:42 2024
-Total time spend: 9.23 seconds.
-validated file "3ned_Repair_1.pdb" => successfully finished
-Cleaning BuildModel...DONE
-
      
-
      
-
      
-

      @@ -1016,9 +724,9 @@

      Checking the results
      -
      All y values: [array([[9.41639]]), array([[13.0629]]), array([[13.5983]]), array([[13.1298]])]
-best stability: [13.5983]
-Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLSDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYFTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK
+
      All y values: [array([[9.41639]]), array([[5.56267]]), array([[0.846902]]), array([[9.39441]])]
+best stability: [9.41639]
+Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYNTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK
      diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html b/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html index 6237f52e..3e770aaa 100644 --- a/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html +++ b/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html @@ -599,7 +599,7 @@

      Running objective functions in isolation
      CRITICAL:root:Path: /opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin:/opt/homebrew/bin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/Users/sjt972/.cargo/bin:/Users/sjt972/anaconda3/bin
+
      CRITICAL:root:Path: /opt/homebrew/opt/openjdk/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin
 CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring']
 CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
 CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
diff --git a/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb b/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb
index 291a008d..226d1b9f 100644
--- a/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/understanding_foldx/01-single-mutation-using-foldx/index.ipynb
@@ -59,7 +59,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 3,
    "metadata": {
     "tags": [
      "remove-output"
@@ -69,10 +69,10 @@
     {
      "data": {
       "text/plain": [
-       "PosixPath('/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/rotabase.txt')"
+       "PosixPath('/Users/migd/Projects/protein-opt/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/rotabase.txt')"
       ]
      },
-     "execution_count": 1,
+     "execution_count": 3,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -111,7 +111,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 4,
    "metadata": {
     "tags": [
      "remove-output"
@@ -121,11 +121,11 @@
     {
      "data": {
       "text/plain": [
-       "(PosixPath('/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/101m.pdb'),\n",
-       " )"
+       "(PosixPath('/Users/migd/Projects/protein-opt/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/101m.pdb'),\n",
+       " )"
       ]
      },
-     "execution_count": 2,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -150,7 +150,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -181,7 +181,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 6,
    "metadata": {
     "tags": [
      "hide-output"
@@ -256,7 +256,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 7,
    "metadata": {
     "tags": [
      "remove-output"
@@ -267,77 +267,77 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=N) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=N) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CA) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CA) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=C) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=C) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=O) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=O) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CB) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CB) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'S' for Atom (name=SD) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'S' for Atom (name=SD) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CG2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CD) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OE2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE3) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE3) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ3) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ3) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CH2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CH2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CE1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NZ) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NZ) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OD2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NE) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'C' for Atom (name=CZ) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=NH2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG1) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OG1) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OH) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OH) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND2) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'N' for Atom (name=ND2) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n",
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OXT) with given element ''\n",
+      "/Users/migd/anaconda3/envs/poli-dev/lib/python3.9/site-packages/Bio/PDB/Atom.py:232: PDBConstructionWarning: Used element 'O' for Atom (name=OXT) with given element ''\n",
       "  warnings.warn(msg, PDBConstructionWarning)\n"
      ]
     }
@@ -359,7 +359,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [
     {
@@ -388,7 +388,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
@@ -446,7 +446,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -467,7 +467,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -531,7 +531,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -559,7 +559,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 13,
    "metadata": {
     "tags": [
      "hide-output"
@@ -572,7 +572,7 @@
      "text": [
       "   ********************************************\n",
       "   ***                                      ***\n",
-      "   ***             FoldX 5 (c)            ***\n",
+      "   ***             FoldX 4 (c)              ***\n",
       "   ***                                      ***\n",
       "   ***     code by the FoldX Consortium     ***\n",
       "   ***                                      ***\n",
@@ -587,43 +587,6 @@
       "   ********************************************\n",
       "\n",
       "1 models read: 101m_Repair.pdb\n",
-      "1 models read: 101m_Repair.pdb\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\n",
-      "BackHbond       =               -142.58\n",
-      "SideHbond       =               -48.61\n",
-      "Energy_VdW      =               -179.63\n",
-      "Electro         =               -8.33\n",
-      "Energy_SolvP    =               245.28\n",
-      "Energy_SolvH    =               -238.89\n",
-      "Energy_vdwclash =               3.42\n",
-      "energy_torsion  =               6.70\n",
-      "backbone_vdwclash=              158.16\n",
-      "Entropy_sidec   =               105.87\n",
-      "Entropy_mainc   =               231.69\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               -8.75\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               0.00\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.56\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -32.28\n",
-      "\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
       "\n",
       "BackHbond       =               -142.58\n",
       "SideHbond       =               -48.61\n",
@@ -651,16 +614,10 @@
       "Starting BuildModel\n",
       "Reading MA0G;\n",
       "Residue to Mutate META0 has residue index 0\n",
-      "Mutating residue = META0 into GLY\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      "Mutating residue = META0 into GLY\n",
       "Your file run OK\n",
-      "End time of FoldX: Wed Feb  7 16:44:52 2024\n",
-      "Total time spend: 22.96 seconds.\n",
+      "End time of FoldX: Mon Aug  7 10:34:55 2023\n",
+      "Total time spend: 54.97 seconds.\n",
       "validated file \"101m_Repair_1.pdb\" => successfully finished\n",
       "Cleaning BuildModel...DONE\n"
      ]
@@ -668,10 +625,10 @@
     {
      "data": {
       "text/plain": [
-       "CompletedProcess(args=['/Users/sjt972/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)"
+       "CompletedProcess(args=['/Users/migd/foldx/foldx', '--pdb', '101m_Repair.pdb', '--command', 'BuildModel', '--mutant-file', '/Users/migd/Projects/protein-opt/docs/protein-optimization/understanding_foldx/01-single-mutation-using-foldx/tmp/individual_list.txt', '--water', '-CRYSTAL', '--pH', '7.0'], returncode=0)"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 13,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -707,7 +664,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 14,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -743,24 +700,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 15,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/var/folders/l3/qk9dx6g958765kmn_2wn34t00000gn/T/ipykernel_25734/1758354106.py:1: DeprecationWarning: \n",
-      "Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),\n",
-      "(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)\n",
-      "but was not found to be installed on your system.\n",
-      "If this would cause problems for you,\n",
-      "please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466\n",
-      "        \n",
-      "  import pandas as pd\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "import pandas as pd\n",
     "\n",
@@ -783,7 +725,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 16,
    "metadata": {},
    "outputs": [
     {
@@ -832,7 +774,7 @@
        "1  WT_101m_Repair_1.pdb     -34.3436"
       ]
      },
-     "execution_count": 14,
+     "execution_count": 16,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -871,7 +813,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 21,
    "metadata": {},
    "outputs": [
     {
@@ -940,7 +882,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.18"
+   "version": "3.9.17"
   }
  },
  "nbformat": 4,
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
index b8fae11c..c2cd2a07 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
@@ -171,44 +171,6 @@
       "poli 🧪: creating an isolated black box function.\n",
       "poli 🧪: starting the isolated objective process.\n"
      ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Traceback (most recent call last):\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 138, in run\n",
-      "    f, x0, y0 = objective_factory.create(**kwargs)\n",
-      "TypeError: create() got an unexpected keyword argument 'caller_info'\n",
-      "\n"
-     ]
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Traceback (most recent call last):\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 176, in \n",
-      "    run(factory_kwargs[0], args.objective_name, args.port, args.password)\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 145, in run\n",
-      "    raise e\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 138, in run\n",
-      "    f, x0, y0 = objective_factory.create(**kwargs)\n",
-      "TypeError: create() got an unexpected keyword argument 'caller_info'\n"
-     ]
-    },
-    {
-     "ename": "TypeError",
-     "evalue": "create() got an unexpected keyword argument 'caller_info'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn[5], line 3\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpoli\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m objective_factory\n\u001b[0;32m----> 3\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43mobjective_factory\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcreate\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m      4\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mfoldx_stability\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m      5\u001b[0m \u001b[43m    \u001b[49m\u001b[43mcaller_info\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m      6\u001b[0m \u001b[43m    \u001b[49m\u001b[43mobserver\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m      7\u001b[0m \u001b[43m    \u001b[49m\u001b[43mwildtype_pdb_path\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwildtype_pdb_path\u001b[49m\n\u001b[1;32m      8\u001b[0m \u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:439\u001b[0m, in \u001b[0;36mcreate\u001b[0;34m(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    437\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m quiet:\n\u001b[1;32m    438\u001b[0m     \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mpoli 🧪: creating an isolated black box function.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[0;32m--> 439\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43m__create_as_isolated_process\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    440\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    441\u001b[0m \u001b[43m    \u001b[49m\u001b[43mseed\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mseed\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    442\u001b[0m \u001b[43m    \u001b[49m\u001b[43mbatch_size\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbatch_size\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    443\u001b[0m \u001b[43m    \u001b[49m\u001b[43mparallelize\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparallelize\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    444\u001b[0m \u001b[43m    \u001b[49m\u001b[43mnum_workers\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnum_workers\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    445\u001b[0m \u001b[43m    \u001b[49m\u001b[43mevaluation_budget\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mevaluation_budget\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    446\u001b[0m \u001b[43m    \u001b[49m\u001b[43mquiet\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquiet\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    447\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs_for_factory\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    448\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    449\u001b[0m problem_information \u001b[38;5;241m=\u001b[39m f\u001b[38;5;241m.\u001b[39minfo\n\u001b[1;32m    451\u001b[0m \u001b[38;5;66;03m# instantiate observer (if desired)\u001b[39;00m\n",
-      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:278\u001b[0m, in \u001b[0;36m__create_as_isolated_process\u001b[0;34m(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    276\u001b[0m     e, tb \u001b[38;5;241m=\u001b[39m msg\n\u001b[1;32m    277\u001b[0m     \u001b[38;5;28mprint\u001b[39m(tb)\n\u001b[0;32m--> 278\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m e\n\u001b[1;32m    279\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    280\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m    281\u001b[0m         \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInternal error: received \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mmsg_type\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m when expecting SETUP or EXCEPTION\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m    282\u001b[0m     )\n",
-      "\u001b[0;31mTypeError\u001b[0m: create() got an unexpected keyword argument 'caller_info'"
-     ]
     }
    ],
    "source": [
@@ -216,8 +178,6 @@
     "\n",
     "f, x0, y0 = objective_factory.create(\n",
     "    name=\"foldx_stability\",\n",
-    "    caller_info=None,\n",
-    "    observer=None,\n",
     "    wildtype_pdb_path=wildtype_pdb_path\n",
     ")"
    ]
@@ -271,7 +231,16 @@
    "cell_type": "code",
    "execution_count": 6,
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
+      "  from .autonotebook import tqdm as notebook_tqdm\n"
+     ]
+    }
+   ],
    "source": [
     "from poli_baselines.solvers.simple.random_mutation import RandomMutation\n",
     "solver = RandomMutation(\n",
@@ -296,245 +265,7 @@
      "hide-output"
     ]
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "   ********************************************\n",
-      "   ***                                      ***\n",
-      "   ***             FoldX 5 (c)            ***\n",
-      "   ***                                      ***\n",
-      "   ***     code by the FoldX Consortium     ***\n",
-      "   ***                                      ***\n",
-      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
-      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
-      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
-      "   ***     Lies Baeten, Javier Delgado      ***\n",
-      "   ***       and Francois Stricher          ***\n",
-      "   *** and any other of the 9! permutations ***\n",
-      "   ***   based on an original concept by    ***\n",
-      "   ***   Raphael Guerois and Luis Serrano   ***\n",
-      "   ********************************************\n",
-      "\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "Starting BuildModel\n",
-      "Reading NA194F;\n",
-      "Residue to Mutate ASNA194 has residue index 193\n",
-      "Mutating residue = ASNA194 into PHE\n",
-      "Your file run OK\n",
-      "End time of FoldX: Fri Jan 19 09:51:22 2024\n",
-      "Total time spend: 6.54 seconds.\n",
-      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
-      "Cleaning BuildModel...DONE\n",
-      "   ********************************************\n",
-      "   ***                                      ***\n",
-      "   ***             FoldX 5 (c)            ***\n",
-      "   ***                                      ***\n",
-      "   ***     code by the FoldX Consortium     ***\n",
-      "   ***                                      ***\n",
-      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
-      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
-      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
-      "   ***     Lies Baeten, Javier Delgado      ***\n",
-      "   ***       and Francois Stricher          ***\n",
-      "   *** and any other of the 9! permutations ***\n",
-      "   ***   based on an original concept by    ***\n",
-      "   ***   Raphael Guerois and Luis Serrano   ***\n",
-      "   ********************************************\n",
-      "\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "Starting BuildModel\n",
-      "Reading QA114S,NA194F;\n",
-      "Residue to Mutate GLNA114 has residue index 113\n",
-      "Residue to Mutate ASNA194 has residue index 193\n",
-      "Mutating residue = ASNA194 into PHE\n",
-      "Mutating residue = GLNA114 into SER\n",
-      "Your file run OK\n",
-      "End time of FoldX: Fri Jan 19 09:51:32 2024\n",
-      "Total time spend: 8.65 seconds.\n",
-      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
-      "Cleaning BuildModel...DONE\n",
-      "   ********************************************\n",
-      "   ***                                      ***\n",
-      "   ***             FoldX 5 (c)            ***\n",
-      "   ***                                      ***\n",
-      "   ***     code by the FoldX Consortium     ***\n",
-      "   ***                                      ***\n",
-      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
-      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
-      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
-      "   ***     Lies Baeten, Javier Delgado      ***\n",
-      "   ***       and Francois Stricher          ***\n",
-      "   *** and any other of the 9! permutations ***\n",
-      "   ***   based on an original concept by    ***\n",
-      "   ***   Raphael Guerois and Luis Serrano   ***\n",
-      "   ********************************************\n",
-      "\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "1 models read: 3ned_Repair.pdb\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "\n",
-      "BackHbond       =               -178.70\n",
-      "SideHbond       =               -76.61\n",
-      "Energy_VdW      =               -267.80\n",
-      "Electro         =               -13.75\n",
-      "Energy_SolvP    =               374.21\n",
-      "Energy_SolvH    =               -351.07\n",
-      "Energy_vdwclash =               6.28\n",
-      "energy_torsion  =               7.33\n",
-      "backbone_vdwclash=              65.17\n",
-      "Entropy_sidec   =               146.42\n",
-      "Entropy_mainc   =               340.27\n",
-      "water bonds     =               0.00\n",
-      "helix dipole    =               0.00\n",
-      "loop_entropy    =               0.00\n",
-      "cis_bond        =               2.25\n",
-      "disulfide       =               0.00\n",
-      "kn electrostatic=               0.00\n",
-      "partial covalent interactions = 0.00\n",
-      "Energy_Ionisation =             1.77\n",
-      "Entropy Complex =               0.00\n",
-      "-----------------------------------------------------------\n",
-      "Total          = \t\t\t\t  -9.41\n",
-      "\n",
-      "Starting BuildModel\n",
-      "Reading DA3M,QA114S,NA194F;\n",
-      "Residue to Mutate ASPA3 has residue index 2\n",
-      "Residue to Mutate GLNA114 has residue index 113\n",
-      "Residue to Mutate ASNA194 has residue index 193\n",
-      "Mutating residue = ASPA3 into MET\n",
-      "Mutating residue = ASNA194 into PHE\n",
-      "Mutating residue = GLNA114 into SER\n",
-      "Your file run OK\n",
-      "End time of FoldX: Fri Jan 19 09:51:42 2024\n",
-      "Total time spend: 9.23 seconds.\n",
-      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
-      "Cleaning BuildModel...DONE\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "solver.solve(max_iter=3)"
    ]
@@ -562,9 +293,9 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "All y values: [array([[9.41639]]), array([[13.0629]]), array([[13.5983]]), array([[13.1298]])]\n",
-      "best stability: [13.5983]\n",
-      "Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLSDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYFTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK\n"
+      "All y values: [array([[9.41639]]), array([[5.56267]]), array([[0.846902]]), array([[9.39441]])]\n",
+      "best stability: [9.41639]\n",
+      "Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYNTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK\n"
      ]
     }
    ],
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb
index e4c42fc7..7f194a72 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/defining_an_observer.ipynb
@@ -304,7 +304,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 6,
    "metadata": {
     "tags": [
      "hide-output"
@@ -318,6 +318,17 @@
       "poli 🧪: Creating the objective from the repository.\n",
       "poli 🧪: initializing the observer.\n"
      ]
+    },
+    {
+     "ename": "ValueError",
+     "evalue": "too many values to unpack (expected 3)",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[6], line 7\u001b[0m\n\u001b[1;32m      4\u001b[0m observer \u001b[38;5;241m=\u001b[39m SimpleObserver()\n\u001b[1;32m      6\u001b[0m \u001b[38;5;66;03m# We instantiate the objective function\u001b[39;00m\n\u001b[0;32m----> 7\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m objective_factory\u001b[38;5;241m.\u001b[39mcreate(\n\u001b[1;32m      8\u001b[0m     name\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124maloha\u001b[39m\u001b[38;5;124m\"\u001b[39m,\n\u001b[1;32m      9\u001b[0m     observer\u001b[38;5;241m=\u001b[39mobserver,\n\u001b[1;32m     10\u001b[0m )\n",
+      "\u001b[0;31mValueError\u001b[0m: too many values to unpack (expected 3)"
+     ]
     }
    ],
    "source": [
@@ -342,7 +353,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [
     {
@@ -367,7 +378,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
@@ -395,7 +406,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [
     {
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb
index d2a04e19..011b30bb 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/intro_to_poli.ipynb
@@ -66,7 +66,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "['aloha', 'dockstring', 'foldx_stability', 'gfp_select', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']\n"
+      "['aloha', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_select', 'penalized_logp_lambo', 'rdkit_logp', 'rdkit_qed', 'toy_continuous_problem', 'white_noise']\n"
      ]
     }
    ],
@@ -91,7 +91,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'rfp_foldx_stability_and_sasa', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']\n"
+      "['aloha', 'dockstring', 'drd3_docking', 'foldx_rfp_lambo', 'foldx_sasa', 'foldx_stability', 'foldx_stability_and_sasa', 'gfp_cbas', 'gfp_select', 'penalized_logp_lambo', 'rasp', 'rdkit_logp', 'rdkit_qed', 'sa_tdc', 'super_mario_bros', 'toy_continuous_problem', 'white_noise']\n"
      ]
     }
    ],
@@ -159,20 +159,12 @@
    "execution_count": 4,
    "metadata": {},
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
-      "  from .autonotebook import tqdm as notebook_tqdm\n"
-     ]
-    },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
       "x0: [['1' '2' '3']]\n",
-      "y0: [[-1.16173153]]\n"
+      "y0: [[0.24476048]]\n"
      ]
     }
    ],
@@ -204,7 +196,7 @@
     {
      "data": {
       "text/plain": [
-       "array([['1', '2', '6']], dtype='
Date: Wed, 21 Feb 2024 16:26:01 +0100
Subject: [PATCH 4/4] Adds a small tag for continuous and discrete optimizers

---
 .../_build/.doctrees/environment.pickle       | Bin 1398398 -> 1391469 bytes
 docs/poli-docs/_build/.doctrees/index.doctree | Bin 60209 -> 61016 bytes
 .../optimizing_protein_stability.doctree      | Bin 30511 -> 30500 bytes
 .../using_poli/the_basics/isolation.doctree   | Bin 28462 -> 22595 bytes
 .../base.ipynb                                | 189 ++++++++++
 .../poli-docs/_build/.jupyter_cache/global.db | Bin 40960 -> 40960 bytes
 docs/poli-docs/_build/html/_sources/index.md  |   9 +
 docs/poli-docs/_build/html/index.html         |  14 +
 docs/poli-docs/_build/html/searchindex.js     |   2 +-
 .../html/using_poli/the_basics/isolation.html |  76 +---
 .../optimizing_protein_stability.ipynb        | 337 +++++++++++++++++-
 .../using_poli/the_basics/isolation.ipynb     |  71 ++--
 docs/poli-docs/index.md                       |   9 +
 13 files changed, 581 insertions(+), 126 deletions(-)
 create mode 100644 docs/poli-docs/_build/.jupyter_cache/executed/446bf9e357d4c8f4d26df02b81ac5e1a/base.ipynb

diff --git a/docs/poli-docs/_build/.doctrees/environment.pickle b/docs/poli-docs/_build/.doctrees/environment.pickle
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diff --git a/docs/poli-docs/_build/.doctrees/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.doctree b/docs/poli-docs/_build/.doctrees/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.doctree
index feaf20cdfe2fa387a69c694da528e1d6b0e4896b..644a0712fbda18d4d9df69de66592e21f00c4034 100644
GIT binary patch
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diff --git a/docs/poli-docs/_build/.jupyter_cache/executed/446bf9e357d4c8f4d26df02b81ac5e1a/base.ipynb b/docs/poli-docs/_build/.jupyter_cache/executed/446bf9e357d4c8f4d26df02b81ac5e1a/base.ipynb
new file mode 100644
index 00000000..d81cc6f3
--- /dev/null
+++ b/docs/poli-docs/_build/.jupyter_cache/executed/446bf9e357d4c8f4d26df02b81ac5e1a/base.ipynb
@@ -0,0 +1,189 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# No output: we don't have it installed.\n",
+    "!pip freeze | grep dockstring"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: creating environment poli__dockstring from dockstring/environment.yml\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: creating environment poli__dockstring from dockstring/environment.yml\n",
+      "poli 🧪: running registration of dockstring from environment poli__dockstring\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/sjt972/Projects/poli/src/poli/core/registry.py:258: UserWarning: Environment poli__dockstring already exists. Will not create it.\n",
+      "  warnings.warn(f\"Environment {env_name} already exists. Will not create it.\")\n",
+      "/Users/sjt972/Projects/poli/src/poli/core/registry.py:269: UserWarning: Running the following command: conda run -n poli__dockstring python /Users/sjt972/Projects/poli/src/poli/objective_repository/dockstring/register.py. \n",
+      "  warnings.warn(\"Running the following command: %s. \" % command)\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: creating an isolated black box function.\n",
+      "poli 🧪: starting the isolated objective process.\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n",
+      "  warnings.warn(\n"
+     ]
+    }
+   ],
+   "source": [
+    "from poli import create\n",
+    "\n",
+    "f, x0, y0 = create(\n",
+    "    name=\"dockstring\",\n",
+    "    target_name=\"drd2\"  # The target protein.\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "ExternalBlackBox(L=inf, num_evaluations=0)\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(f)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n",
+      "  warnings.warn(\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "array([[11.9]])"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "f(x0)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "ExternalBlackBox(L=inf, num_evaluations=1)\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(f)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: Creating the objective from the repository.\n"
+     ]
+    }
+   ],
+   "source": [
+    "f_logp, x0_logp, y0_logp = create(\n",
+    "    name=\"rdkit_logp\"\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LogPBlackBox(L=inf, num_evaluations=1)\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(f_logp)"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "poli-docs",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.18"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
\ No newline at end of file
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zNhuUAmS0 Contents

    5. Black-box optimization algorithms
      6. +
    6. Discrete
      7. +
    7. Continuous
    8. Cite us and other relevant work
    9. Contribute problems or solvers
      10. @@ -724,6 +726,9 @@

      Proteins

      Black-box optimization algorithms#

      On top of poli, we provide poli-baselines, a collection of black-box optimization algorithms (focusing especially on discrete sequences). Examples include

      +

      +
      +

      Discrete#

      @@ -735,6 +740,13 @@

      Black-box optimization algorithms

      +
      + +
      +
      +

      Continuous#

      +
      +
      @@ -936,6 +948,8 @@

      Contribute problems or solversBlack-box optimization algorithms +
    10. Discrete
      11. +
    11. Continuous
    12. Cite us and other relevant work
    13. Contribute problems or solvers
      14. diff --git a/docs/poli-docs/_build/html/searchindex.js b/docs/poli-docs/_build/html/searchindex.js index 1ef09fec..0778181c 100644 --- a/docs/poli-docs/_build/html/searchindex.js +++ b/docs/poli-docs/_build/html/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["_autosummary/poli", "_autosummary/poli.core", "_autosummary/poli.core.abstract_black_box", "_autosummary/poli.core.abstract_black_box.AbstractBlackBox", "_autosummary/poli.core.abstract_black_box.NegativeBlackBox", "_autosummary/poli.core.abstract_problem_factory", "_autosummary/poli.core.abstract_problem_factory.AbstractProblemFactory", "_autosummary/poli.core.abstract_problem_factory.MetaProblemFactory", "_autosummary/poli.core.chemistry", "_autosummary/poli.core.chemistry.tdc_black_box", "_autosummary/poli.core.chemistry.tdc_black_box.TDCBlackBox", "_autosummary/poli.core.exceptions", "_autosummary/poli.core.exceptions.BudgetExhaustedException", "_autosummary/poli.core.exceptions.PoliException", 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183], "s41589": [9, 107, 183], "022": [9, 107, 183], "01131": [9, 107, 183], "2": [9, 27, 37, 65, 68, 107, 118, 123, 127, 134, 135, 181, 183, 197, 200, 216, 218, 221, 264, 267, 270, 282, 285, 286, 287, 293, 294, 297, 301], "oracle_nam": [10, 108], "str": [10, 17, 20, 22, 23, 24, 25, 26, 27, 28, 29, 40, 41, 42, 43, 44, 46, 49, 50, 52, 55, 56, 59, 60, 62, 66, 68, 69, 70, 72, 73, 74, 89, 90, 91, 94, 96, 104, 108, 119, 124, 128, 161, 178, 190, 191, 197, 218, 265, 270, 277, 278, 279, 291, 296], "from_smil": [10, 108, 168, 174, 178, 184], "true": [10, 27, 40, 41, 42, 43, 44, 49, 66, 68, 69, 74, 94, 96, 108, 140, 155, 160, 168, 174, 178, 184, 216, 270, 275, 277, 278, 279, 280, 281, 282, 289, 291, 293, 295, 296], "kwargs_for_oracl": [10, 108], "repres": [10, 20, 56, 68, 73, 108, 154, 293], "It": [10, 26, 55, 56, 89, 106, 265, 267, 270, 274, 275, 289, 290, 293], "name": [10, 17, 22, 23, 26, 27, 28, 29, 46, 49, 50, 60, 62, 72, 73, 74, 89, 91, 94, 96, 104, 108, 218, 221, 265, 267, 270, 271, 273, 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266, 267, 268, 270, 272, 277, 278, 287, 290, 291, 295, 296], "alphabet": [16, 17, 20, 100, 104, 119, 124, 128, 178, 218, 265, 266, 276, 277, 278, 281, 289, 290, 291, 293, 296, 302, 303, 304], "sequenc": [16, 17, 65, 99, 100, 101, 110, 134, 135, 136, 137, 141, 142, 143, 166, 167, 264, 266, 268, 270, 273, 287, 289, 290, 293, 296], "length": [16, 17, 37, 68, 69, 145, 270, 296], "max_sequence_length": [17, 265, 289, 291, 296], "align": [17, 265, 291, 296], "log_transform_recommend": [17, 291], "s": [17, 20, 43, 44, 64, 65, 96, 106, 119, 124, 128, 131, 171, 173, 174, 177, 178, 179, 200, 214, 229, 264, 265, 267, 268, 272, 275, 276, 277, 278, 279, 282, 286, 289, 290, 291, 293, 294, 295, 297, 301, 302], "longest": 17, "have": [17, 27, 37, 106, 119, 124, 128, 200, 248, 265, 266, 267, 269, 270, 271, 274, 275, 276, 277, 278, 279, 280, 281, 285, 290, 293, 295, 296], "been": [17, 200, 269], "charact": 17, "mai": [17, 27, 171, 264], "appear": [17, 265, 267, 270], "recommend": [17, 106, 267, 268, 271, 274, 275, 276, 298], "algorithm": [17, 32, 217, 252, 264, 266, 270, 286, 290, 291, 293, 295, 296, 297, 302], "log": [17, 46, 158, 166, 172, 173, 174, 268, 272, 296], "transform": [17, 39, 187, 192, 193], "target": [17, 100, 104, 294], "foldx": [19, 20, 67, 70, 118, 119, 120, 121, 123, 124, 126, 127, 128, 129, 171, 180, 181, 267, 268, 270, 272, 289, 294, 296], "simul": [19, 20, 65, 66, 118, 119, 123, 124, 127, 128, 181, 194, 200, 265, 267], "free": [19, 118, 123, 127, 181, 265, 266, 269, 270, 293], "energi": [19, 66, 118, 123, 127, 181, 269, 278], "between": [19, 68, 70, 100, 118, 123, 127, 177, 181, 280], "wildtyp": [19, 20, 69, 70, 118, 119, 123, 124, 127, 128, 171, 181, 268, 271, 272, 277, 278], "mutat": [19, 20, 66, 118, 123, 127, 136, 181, 264, 266, 268, 271, 272, 277, 290, 293, 295, 302], "web": [19, 65, 118, 123, 127, 181], "server": [19, 55, 56, 65, 118, 123, 127, 181], "onlin": [19, 65, 118, 123, 127, 181], "forc": [19, 26, 65, 118, 123, 127, 181, 249], "field": [19, 65, 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276, 277, 278, 279, 287, 290, 291, 295, 296], "g": [16, 64, 70, 134, 135, 179, 266, 267, 268, 270, 272, 277, 278, 287, 290, 291, 295, 296], "alphabet": [16, 17, 20, 100, 104, 119, 124, 128, 178, 218, 265, 266, 276, 277, 278, 281, 289, 290, 291, 293, 296, 302, 303, 304], "sequenc": [16, 17, 65, 99, 100, 101, 110, 134, 135, 136, 137, 141, 142, 143, 166, 167, 264, 266, 268, 270, 273, 287, 289, 290, 293, 296], "length": [16, 17, 37, 68, 69, 145, 270, 296], "max_sequence_length": [17, 265, 289, 291, 296], "align": [17, 265, 291, 296], "log_transform_recommend": [17, 291], "s": [17, 20, 43, 44, 64, 65, 96, 106, 119, 124, 128, 131, 171, 173, 174, 177, 178, 179, 200, 214, 229, 264, 265, 267, 268, 272, 275, 276, 277, 278, 279, 282, 286, 289, 290, 291, 293, 294, 295, 297, 301, 302], "longest": 17, "have": [17, 27, 37, 106, 119, 124, 128, 200, 248, 265, 266, 267, 269, 270, 271, 274, 275, 276, 277, 278, 279, 280, 281, 285, 290, 293, 295, 296], "been": [17, 200, 269], "charact": 17, "mai": [17, 27, 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"sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 6, "sphinx.domains.index": 1, "sphinx.domains.javascript": 2, "sphinx.domains.math": 2, "sphinx.domains.python": 3, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinx.ext.intersphinx": 1, "sphinxcontrib.bibtex": 9, "sphinx": 56}}) \ No newline at end of file diff --git a/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html b/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html index 3e770aaa..0311505a 100644 --- a/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html +++ b/docs/poli-docs/_build/html/using_poli/the_basics/isolation.html @@ -584,75 +584,25 @@

      Running objective functions in isolation -
      poli 🧪: creating an isolated black box function.
-poli 🧪: starting the isolated objective process.
+
      poli 🧪: creating environment poli__dockstring from dockstring/environment.yml
+
      
+
      
+
      poli 🧪: creating environment poli__dockstring from dockstring/environment.yml
+poli 🧪: running registration of dockstring from environment poli__dockstring
 
      
 
      
-
      Traceback (most recent call last):
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 135, in run
-    objective_factory: AbstractProblemFactory = dynamically_instantiate(
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 102, in dynamically_instantiate
-    raise e
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 92, in dynamically_instantiate
-    exec(command)
-  File "<string>", line 1, in <module>
-ModuleNotFoundError: No module named 'register'
+
      /Users/sjt972/Projects/poli/src/poli/core/registry.py:258: UserWarning: Environment poli__dockstring already exists. Will not create it.
+  warnings.warn(f"Environment {env_name} already exists. Will not create it.")
+/Users/sjt972/Projects/poli/src/poli/core/registry.py:269: UserWarning: Running the following command: conda run -n poli__dockstring python /Users/sjt972/Projects/poli/src/poli/objective_repository/dockstring/register.py. 
+  warnings.warn("Running the following command: %s. " % command)
 
      
 
      
-
      CRITICAL:root:Path: /opt/homebrew/opt/openjdk/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin
-CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring']
-CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
-CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring
-Traceback (most recent call last):
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 176, in <module>
-    run(factory_kwargs[0], args.objective_name, args.port, args.password)
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 145, in run
-    raise e
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 135, in run
-    objective_factory: AbstractProblemFactory = dynamically_instantiate(
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 102, in dynamically_instantiate
-    raise e
-  File "/Users/sjt972/Projects/poli/src/poli/objective.py", line 92, in dynamically_instantiate
-    exec(command)
-  File "<string>", line 1, in <module>
-ModuleNotFoundError: No module named 'register'
+
      poli 🧪: creating an isolated black box function.
+poli 🧪: starting the isolated objective process.
 
      
 
      
-
      ---------------------------------------------------------------------------
-ModuleNotFoundError                       Traceback (most recent call last)
-Cell In[2], line 3
-      1 from poli import create
-----> 3 f, x0, y0 = create(
-      4     name="dockstring",
-      5     target_name="drd2"  # The target protein.
-      6 )
-
-File ~/Projects/poli/src/poli/objective_factory.py:439, in create(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
-    437 if not quiet:
-    438     print(f"poli 🧪: creating an isolated black box function.")
---> 439 f, x0, y0 = __create_as_isolated_process(
-    440     name,
-    441     seed=seed,
-    442     batch_size=batch_size,
-    443     parallelize=parallelize,
-    444     num_workers=num_workers,
-    445     evaluation_budget=evaluation_budget,
-    446     quiet=quiet,
-    447     **kwargs_for_factory,
-    448 )
-    449 problem_information = f.info
-    451 # instantiate observer (if desired)
-
-File ~/Projects/poli/src/poli/objective_factory.py:278, in __create_as_isolated_process(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)
-    276     e, tb = msg
-    277     print(tb)
---> 278     raise e
-    279 else:
-    280     raise ValueError(
-    281         f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION"
-    282     )
-
-ModuleNotFoundError: No module named 'register'
+
      /Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.
+  warnings.warn(
 
      
 
      
 
      
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
index c2cd2a07..a5738d28 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/optimization_examples/protein-stability-foldx/optimizing_protein_stability.ipynb
@@ -102,7 +102,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "3ned_Repair.pdb                    optimizing_protein_stability.ipynb\r\n"
+      "3ned_Repair.pdb                    optimizing_protein_stability.ipynb\n"
      ]
     }
    ],
@@ -168,8 +168,82 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "poli 🧪: creating an isolated black box function.\n",
-      "poli 🧪: starting the isolated objective process.\n"
+      "poli 🧪: Creating the objective from the repository.\n",
+      "   ********************************************\n",
+      "   ***                                      ***\n",
+      "   ***             FoldX 5 (c)            ***\n",
+      "   ***                                      ***\n",
+      "   ***     code by the FoldX Consortium     ***\n",
+      "   ***                                      ***\n",
+      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
+      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
+      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
+      "   ***     Lies Baeten, Javier Delgado      ***\n",
+      "   ***       and Francois Stricher          ***\n",
+      "   *** and any other of the 9! permutations ***\n",
+      "   ***   based on an original concept by    ***\n",
+      "   ***   Raphael Guerois and Luis Serrano   ***\n",
+      "   ********************************************\n",
+      "\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "Starting BuildModel\n",
+      "Reading EA1E;\n",
+      "Residue to Mutate GLUA1 has residue index 0\n",
+      "Mutating residue = GLUA1 into GLU\n",
+      "Your file run OK\n",
+      "End time of FoldX: Fri Jan 19 09:51:02 2024\n",
+      "Total time spend: 2.64 seconds.\n",
+      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
+      "Cleaning BuildModel...DONE\n"
      ]
     }
    ],
@@ -231,16 +305,7 @@
    "cell_type": "code",
    "execution_count": 6,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
-      "  from .autonotebook import tqdm as notebook_tqdm\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "from poli_baselines.solvers.simple.random_mutation import RandomMutation\n",
     "solver = RandomMutation(\n",
@@ -265,7 +330,245 @@
      "hide-output"
     ]
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "   ********************************************\n",
+      "   ***                                      ***\n",
+      "   ***             FoldX 5 (c)            ***\n",
+      "   ***                                      ***\n",
+      "   ***     code by the FoldX Consortium     ***\n",
+      "   ***                                      ***\n",
+      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
+      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
+      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
+      "   ***     Lies Baeten, Javier Delgado      ***\n",
+      "   ***       and Francois Stricher          ***\n",
+      "   *** and any other of the 9! permutations ***\n",
+      "   ***   based on an original concept by    ***\n",
+      "   ***   Raphael Guerois and Luis Serrano   ***\n",
+      "   ********************************************\n",
+      "\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "Starting BuildModel\n",
+      "Reading NA194F;\n",
+      "Residue to Mutate ASNA194 has residue index 193\n",
+      "Mutating residue = ASNA194 into PHE\n",
+      "Your file run OK\n",
+      "End time of FoldX: Fri Jan 19 09:51:22 2024\n",
+      "Total time spend: 6.54 seconds.\n",
+      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
+      "Cleaning BuildModel...DONE\n",
+      "   ********************************************\n",
+      "   ***                                      ***\n",
+      "   ***             FoldX 5 (c)            ***\n",
+      "   ***                                      ***\n",
+      "   ***     code by the FoldX Consortium     ***\n",
+      "   ***                                      ***\n",
+      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
+      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
+      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
+      "   ***     Lies Baeten, Javier Delgado      ***\n",
+      "   ***       and Francois Stricher          ***\n",
+      "   *** and any other of the 9! permutations ***\n",
+      "   ***   based on an original concept by    ***\n",
+      "   ***   Raphael Guerois and Luis Serrano   ***\n",
+      "   ********************************************\n",
+      "\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "Starting BuildModel\n",
+      "Reading QA114S,NA194F;\n",
+      "Residue to Mutate GLNA114 has residue index 113\n",
+      "Residue to Mutate ASNA194 has residue index 193\n",
+      "Mutating residue = ASNA194 into PHE\n",
+      "Mutating residue = GLNA114 into SER\n",
+      "Your file run OK\n",
+      "End time of FoldX: Fri Jan 19 09:51:32 2024\n",
+      "Total time spend: 8.65 seconds.\n",
+      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
+      "Cleaning BuildModel...DONE\n",
+      "   ********************************************\n",
+      "   ***                                      ***\n",
+      "   ***             FoldX 5 (c)            ***\n",
+      "   ***                                      ***\n",
+      "   ***     code by the FoldX Consortium     ***\n",
+      "   ***                                      ***\n",
+      "   ***     Jesper Borg, Frederic Rousseau   ***\n",
+      "   ***    Joost Schymkowitz, Luis Serrano   ***\n",
+      "   ***    Peter Vanhee, Erik Verschueren    ***\n",
+      "   ***     Lies Baeten, Javier Delgado      ***\n",
+      "   ***       and Francois Stricher          ***\n",
+      "   *** and any other of the 9! permutations ***\n",
+      "   ***   based on an original concept by    ***\n",
+      "   ***   Raphael Guerois and Luis Serrano   ***\n",
+      "   ********************************************\n",
+      "\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "1 models read: 3ned_Repair.pdb\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "\n",
+      "BackHbond       =               -178.70\n",
+      "SideHbond       =               -76.61\n",
+      "Energy_VdW      =               -267.80\n",
+      "Electro         =               -13.75\n",
+      "Energy_SolvP    =               374.21\n",
+      "Energy_SolvH    =               -351.07\n",
+      "Energy_vdwclash =               6.28\n",
+      "energy_torsion  =               7.33\n",
+      "backbone_vdwclash=              65.17\n",
+      "Entropy_sidec   =               146.42\n",
+      "Entropy_mainc   =               340.27\n",
+      "water bonds     =               0.00\n",
+      "helix dipole    =               0.00\n",
+      "loop_entropy    =               0.00\n",
+      "cis_bond        =               2.25\n",
+      "disulfide       =               0.00\n",
+      "kn electrostatic=               0.00\n",
+      "partial covalent interactions = 0.00\n",
+      "Energy_Ionisation =             1.77\n",
+      "Entropy Complex =               0.00\n",
+      "-----------------------------------------------------------\n",
+      "Total          = \t\t\t\t  -9.41\n",
+      "\n",
+      "Starting BuildModel\n",
+      "Reading DA3M,QA114S,NA194F;\n",
+      "Residue to Mutate ASPA3 has residue index 2\n",
+      "Residue to Mutate GLNA114 has residue index 113\n",
+      "Residue to Mutate ASNA194 has residue index 193\n",
+      "Mutating residue = ASPA3 into MET\n",
+      "Mutating residue = ASNA194 into PHE\n",
+      "Mutating residue = GLNA114 into SER\n",
+      "Your file run OK\n",
+      "End time of FoldX: Fri Jan 19 09:51:42 2024\n",
+      "Total time spend: 9.23 seconds.\n",
+      "validated file \"3ned_Repair_1.pdb\" => successfully finished\n",
+      "Cleaning BuildModel...DONE\n"
+     ]
+    }
+   ],
    "source": [
     "solver.solve(max_iter=3)"
    ]
@@ -293,9 +596,9 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "All y values: [array([[9.41639]]), array([[5.56267]]), array([[0.846902]]), array([[9.39441]])]\n",
-      "best stability: [9.41639]\n",
-      "Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYNTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK\n"
+      "All y values: [array([[9.41639]]), array([[13.0629]]), array([[13.5983]]), array([[13.1298]])]\n",
+      "best stability: [13.5983]\n",
+      "Associated sequence: EEDNMAIIKEFMRFKTHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLSDGEFIYKVKLRGTNFPSDGPVMQKKTMGWEACSERMYPEDGALKGEMKMRLKLKDGGHYDAEVKTTYKAKKPVQLPGAYFTNTKLDITSHNEDYTIVEQYERNEGRHSTGGMDELYK\n"
      ]
     }
    ],
diff --git a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/isolation.ipynb b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/isolation.ipynb
index 2260932f..9ba570e7 100644
--- a/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/isolation.ipynb
+++ b/docs/poli-docs/_build/jupyter_execute/using_poli/the_basics/isolation.ipynb
@@ -55,60 +55,41 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "poli 🧪: creating an isolated black box function.\n",
-      "poli 🧪: starting the isolated objective process.\n"
+      "poli 🧪: creating environment poli__dockstring from dockstring/environment.yml\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Traceback (most recent call last):\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 135, in run\n",
-      "    objective_factory: AbstractProblemFactory = dynamically_instantiate(\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 102, in dynamically_instantiate\n",
-      "    raise e\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 92, in dynamically_instantiate\n",
-      "    exec(command)\n",
-      "  File \"\", line 1, in \n",
-      "ModuleNotFoundError: No module named 'register'\n",
-      "\n"
+      "poli 🧪: creating environment poli__dockstring from dockstring/environment.yml\n",
+      "poli 🧪: running registration of dockstring from environment poli__dockstring\n"
      ]
     },
     {
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "CRITICAL:root:Path: /opt/homebrew/opt/openjdk/bin:/opt/homebrew/bin:/Users/sjt972/anaconda3/envs/poli__dockstring/bin:/Users/sjt972/anaconda3/condabin:/Users/sjt972/autodock_vina_1_1_2_mac_catalina_64bit/bin:/usr/local/bin:/System/Cryptexes/App/usr/bin:/usr/bin:/bin:/usr/sbin:/sbin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/local/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/bin:/var/run/com.apple.security.cryptexd/codex.system/bootstrap/usr/appleinternal/bin:/Library/TeX/texbin:/usr/local/go/bin:/Users/sjt972/.cargo/bin\n",
-      "CRITICAL:root:Python path: ['/Users/sjt972/Projects/poli/src/poli', '/Users/sjt972/Projects/poli-docs/docs/poli-docs/using_poli/the_basics', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python39.zip', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/lib-dynload', '/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages', '/Users/sjt972/Projects/poli/src', '', '/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring']\n",
-      "CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring\n",
-      "CRITICAL:root:Path: :/Users/sjt972/anaconda3/envs/poli-docs2/lib/python3.9/site-packages/poli/objective_repository/dockstring\n",
-      "Traceback (most recent call last):\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 176, in \n",
-      "    run(factory_kwargs[0], args.objective_name, args.port, args.password)\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 145, in run\n",
-      "    raise e\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 135, in run\n",
-      "    objective_factory: AbstractProblemFactory = dynamically_instantiate(\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 102, in dynamically_instantiate\n",
-      "    raise e\n",
-      "  File \"/Users/sjt972/Projects/poli/src/poli/objective.py\", line 92, in dynamically_instantiate\n",
-      "    exec(command)\n",
-      "  File \"\", line 1, in \n",
-      "ModuleNotFoundError: No module named 'register'\n"
+      "/Users/sjt972/Projects/poli/src/poli/core/registry.py:258: UserWarning: Environment poli__dockstring already exists. Will not create it.\n",
+      "  warnings.warn(f\"Environment {env_name} already exists. Will not create it.\")\n",
+      "/Users/sjt972/Projects/poli/src/poli/core/registry.py:269: UserWarning: Running the following command: conda run -n poli__dockstring python /Users/sjt972/Projects/poli/src/poli/objective_repository/dockstring/register.py. \n",
+      "  warnings.warn(\"Running the following command: %s. \" % command)\n"
      ]
     },
     {
-     "ename": "ModuleNotFoundError",
-     "evalue": "No module named 'register'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mModuleNotFoundError\u001b[0m                       Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn[2], line 3\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpoli\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m create\n\u001b[0;32m----> 3\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43mcreate\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m      4\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mdockstring\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m      5\u001b[0m \u001b[43m    \u001b[49m\u001b[43mtarget_name\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mdrd2\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m  \u001b[49m\u001b[38;5;66;43;03m# The target protein.\u001b[39;49;00m\n\u001b[1;32m      6\u001b[0m \u001b[43m)\u001b[49m\n",
-      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:439\u001b[0m, in \u001b[0;36mcreate\u001b[0;34m(name, seed, observer_init_info, observer, force_register, force_isolation, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    437\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m quiet:\n\u001b[1;32m    438\u001b[0m     \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mpoli 🧪: creating an isolated black box function.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[0;32m--> 439\u001b[0m f, x0, y0 \u001b[38;5;241m=\u001b[39m \u001b[43m__create_as_isolated_process\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    440\u001b[0m \u001b[43m    \u001b[49m\u001b[43mname\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    441\u001b[0m \u001b[43m    \u001b[49m\u001b[43mseed\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mseed\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    442\u001b[0m \u001b[43m    \u001b[49m\u001b[43mbatch_size\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbatch_size\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    443\u001b[0m \u001b[43m    \u001b[49m\u001b[43mparallelize\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparallelize\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    444\u001b[0m \u001b[43m    \u001b[49m\u001b[43mnum_workers\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnum_workers\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    445\u001b[0m \u001b[43m    \u001b[49m\u001b[43mevaluation_budget\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mevaluation_budget\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    446\u001b[0m \u001b[43m    \u001b[49m\u001b[43mquiet\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquiet\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    447\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs_for_factory\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    448\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    449\u001b[0m problem_information \u001b[38;5;241m=\u001b[39m f\u001b[38;5;241m.\u001b[39minfo\n\u001b[1;32m    451\u001b[0m \u001b[38;5;66;03m# instantiate observer (if desired)\u001b[39;00m\n",
-      "File \u001b[0;32m~/Projects/poli/src/poli/objective_factory.py:278\u001b[0m, in \u001b[0;36m__create_as_isolated_process\u001b[0;34m(name, seed, batch_size, parallelize, num_workers, evaluation_budget, quiet, **kwargs_for_factory)\u001b[0m\n\u001b[1;32m    276\u001b[0m     e, tb \u001b[38;5;241m=\u001b[39m msg\n\u001b[1;32m    277\u001b[0m     \u001b[38;5;28mprint\u001b[39m(tb)\n\u001b[0;32m--> 278\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m e\n\u001b[1;32m    279\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m    280\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m    281\u001b[0m         \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInternal error: received \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mmsg_type\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m when expecting SETUP or EXCEPTION\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m    282\u001b[0m     )\n",
-      "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'register'"
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "poli 🧪: creating an isolated black box function.\n",
+      "poli 🧪: starting the isolated objective process.\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/sjt972/anaconda3/envs/poli__dockstring/lib/python3.9/site-packages/dockstring/utils.py:77: DockstringWarning: Although Mac use is supported, docking scores on Mac do not always perfectly match scores from Linux. Therefore, extra care should be taken when comparing results to other platforms. In particular, the baselines in the DOCKSTRING paper were computed on Linux, so please do not directly compare your docking scores to the scores reported on the paper.\n",
+      "  warnings.warn(\n"
      ]
     }
    ],
@@ -132,7 +113,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
@@ -163,7 +144,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [
     {
@@ -180,7 +161,7 @@
        "array([[11.9]])"
       ]
      },
-     "execution_count": 10,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -191,7 +172,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -222,7 +203,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [
     {
@@ -248,7 +229,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
diff --git a/docs/poli-docs/index.md b/docs/poli-docs/index.md
index 518990da..caf94a9e 100644
--- a/docs/poli-docs/index.md
+++ b/docs/poli-docs/index.md
@@ -130,6 +130,8 @@ LaMBO Fluorescence (RFP) by stability and solvent-accessible surface area.
 
 On top of `poli`, we provide `poli-baselines`, a collection of **black-box optimization algorithms** (focusing especially on *discrete* sequences). Examples include
 
+## Discrete
+
 ::::{grid}
 :gutter: 3
 
@@ -139,6 +141,13 @@ On top of `poli`, we provide `poli-baselines`, a collection of **black-box optim
 Optimizing a discrete sequence by performing random mutations
 :::
 
+::::
+
+## Continuous
+
+::::{grid}
+:gutter: 3
+
 :::{grid-item-card} CMA-ES
 :link: ./using_poli_baselines/cma_es.html
 :columns: 6

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