/AutoDockTools_py3

one click docking

Primary LanguagePython

AutoDockTools_py3

Python3 translation of AutoDockTools +one click docking

Prerequisites(IMPORTANT)

you must have excutable vina file download at https://vina.scripps.edu/downloads/
or https://github.com/ccsb-scripps/AutoDock-Vina

major dependency of this repository is:

  • python=3.12.3=h996f2a0_1
  • pandas=2.2.1=py312h526ad5a_0
  • babel=2.11.0=py312h06a4308_0
  • pip:
    • rdkit==2023.9.6
    • matplotlib==3.9.0

OR
See 'environment.yml' for the required packeges.

Installation

git clone https://github.com/kangjunseo/AutoDockTools_py3.git
cd AutoDockTools_py3
conda env create -f environment.yml
conda activate MD

Usage

  • One receptor + ligand_name
python3 pycode/dock.py -r {path/receptor.pdbqt} -l {ligand_name}

Known Errors (not critical)

image

This error is minor error because of incomplete converting ADT py files from py2 to py3.