A PyTorch framework for tertiary protein structure prediction.
To run this project, you will need
After you have installed
pipenv, simply git clone this repository, install dependencies using
pipenv install and then type
pipenv run python __main__.py in the terminal to run the sample experiment:
$ pipenv run python __main__.py ------------------------ --- OpenProtein v0.1 --- ------------------------ Live plot deactivated, see output folder for plot. Starting pre-processing of raw data... Preprocessed file for testing.txt already exists. force_pre_processing_overwrite flag set to True, overwriting old file... Processing raw data file testing.txt Wrote output to 81 proteins to data/preprocessed/testing.txt.hdf5 Completed pre-processing. 2018-09-27 19:27:34: Train loss: -781787.696391812 2018-09-27 19:27:35: Loss time: 1.8300042152404785 Grad time: 0.5147676467895508 ...
Developing a Predictive Model
models.py for examples of how to create your own model.
To run pylint on every commit, run
git config core.hooksPath git-hooks.
Using a Predictive Model
prediction.py for examples of how to use pre-trained models.
OpenProtein includes a preprocessing tool (
preprocessing.py) which will transform the standard ProteinNet format into a hdf5 file and save it in
data/preprocessed/. This is done in a memory-efficient way (line-by-line).
The OpenProtein PyTorch data loader is memory optimized too - when reading the hdf5 file it will only load the samples needed for each minibatch into memory.
Please see the LICENSE file in the root directory.