⚠️ Under development.
Create DockThor input files from PDB, mmCIF and MOL2 formats. Prepare and fix common issues in the PDB files.
Clone this repository:
git clone https://github.com/gmmsb-lncc/docktprep.git
Create a virtual environment and install the required dependencies:
cd docktprep
python3 -m venv env
source env/bin/activate
python -m pip install -r requirements.txt
Run tests:
python -m pytest -vs tests/ --log-cli-level=INFO
Run the app:
python -m docktprep.main --help