README.md

vs_vina

requirements

• AutoDock Vina
• ADFR
• pymol
• rdkit
• pdb-tools

run selfdocling workflow

# to run following command, all packages which are described in requirements should be installed
$ git clone gh repo clone iwatobipen/vs_vina
$ cd pdbtool
$ pdb_fetch 1iep
$ python auto_dock_wf.py 1iep.pdb --ligand STI

To Do

• Write example code for self docking
• Write example code for cross docking
• add option for vina setting
• analysis docking score