docktprep

⚠️ Under development.

Create DockThor input files from PDB, mmCIF and MOL2 formats. Prepare and fix common issues in the PDB files.

Installation

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