danqingmk / openvs_dockingvs

How to use DockingVS ?

Requirements

This software has been tested on Linux. We think it should work with other linux-based setups quite easily.

Prerequisites include:

• OpenBabel (https://open-babel.readthedocs.io/en/latest/index.html)
• UCSF Chimera (https://www.cgl.ucsf.edu/chimera/)
• Mgltools (https://ccsb.scripps.edu/mgltools/)
• AutoDock Vina (https://vina.scripps.edu/)

General Usage

Step 1: Prepare input files, including parameter configuration file（config.conf）, ligand file (ligand.mol2), and protein file (protein.pdbqt).
Step 2: Run the code to perform docking operations.

python autodock.py