mcdock.cpp from Andersx (https://github.com/andersx/mcdock.git) rewritten in python.
Clone the repository:
git clone https://github.com/heini-phys-chem/pythonyMcDock.git
This code uses the python wrapper (openbabel, NOT pybel) from the OpenBabel code.
Therefore, openbabel need to be installed. One way is to use conda
to install OpenBabel:
conda create --name openbabel
conda activate openbabel
conda install -c conda-forge openbabel
./mcDock.py --ligand small_conformer.sdf --target glucosepane.sdf --forceField UFF --trajectories 15 --steps 200 --temperature 0.3 --mutations 10