Code and documentation for QSAR modeling and virtual screening of small molecule TMPRSS2 inhibitors
- Install Miniconda for Python 3 from https://conda.io/miniconda.html
- Open a terminal, and navigate to the directory you want this repo to live in.
- Clone and enter this repo by running
git clone --recurse-submodules https://github.com/srensi/tmprss2.git
# (advanced) If you are authenticating GitHub with ssh, use this line instead
git clone --recurse-submodules [email protected]:srensi/tmprss2.git
cd tmprss2- Install dependencies by running these from the tmprss2 directory:
# Install dependencies:
conda env create -f environment.yml
conda activate tmprss2
# Install chemprop as package
pip install -e chemprop_fitting/chemprop_repo
# Install pubchempy
pip install pubchempy
Now, you should have the dependencies needed by our code and by chemprop, and you should
be able to do things like from chemprop import ... in python scripts.