Python scripts to facilitate molecular docking
This scripts can be used as standalone applications or by importing the key functions to other software. Scripts should support dask and distributed execution.
Dependencies
from conda
conda install -c conda-forge python=3.9 rdkit openbabel dask distributed
from pypi/github
pip install vina
pip install git+https://github.com/forlilab/Meeko@7b1a60d9451eabaeb16b08a4a497cf8e695acc63
Licence
CC BY-NC-SA 4.0