installing.rst

Installing

Note

We are assuming you have a working mamba installation in your computer. If this is not the case, please refer to their official documentation.

If you installed mamba into an existing conda installation, also make sure that the conda-forge channel is configured by running conda config --add channels conda-forge.

Install from the conda package

1. Create a new conda environment called kissim with the kissim package and all its dependencies installed:

   mamba create -n kissim kissim

2. Activate the new conda environment:

   conda activate kissim

3. Test that your installation works:

   kissim -h

Install from the latest development snapshot

Install the latest development snapshot from the GitHub repository's main branch.

1. Create a new conda environment called kissim:

   mamba env create -f https://raw.githubusercontent.com/volkamerlab/kissim/main/devtools/conda-envs/test_env.yaml -n kissim

2. Activate the new conda environment:

   conda activate kissim

3. Install kissim package via pip:

   pip install https://github.com/volkamerlab/kissim/archive/main.tar.gz

4. Test that your installation works:

   kissim -h

Citation

You can use the refence below to cite kissim:

@article{sydow_2022_jcim,
    author = {Sydow, Dominique and Aßmann, Eva and Kooistra, Albert J. and Rippmann, Friedrich and Volkamer, Andrea},
    title = {KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome},
    journal = {Journal of Chemical Information and Modeling},
    volume = {62},
    number = {10},
    pages = {2600-2616},
    year = {2022},
    doi = {10.1021/acs.jcim.2c00050}
}