batch-docking

The batch-dock.py is a script for batch processing of docking based on autodock and vina softwares, written by Nian Wu, on 14th, July, 2020.

The commands can be implemented to obtain results in examples.

autodock example

python batch-dock.py -P dock -r crbn.pdb -n "60,60,60" -g "-1.903,6.296,13.409"

dock-vina example

python batch-dock.py -r crbn.pdb -c crbn.conf -P vina