Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.
- Free software: GNU General Public License v2 (GPLv2)
- Documentation: https://docking-py.readthedocs.io.
- Prepare receptors and ligands.
- Launch docking using:
- Autodock with or without GPU acceleration
- Vina
- Smina
- Qvina2
- Qvinaw
If you use the code or data in this package, please cite:
@Article{SeamDock2021,
title = {SeamDock: An Interactive and Collaborative Online Docking Resource to Assist Small Compound Molecular Docking},
shorttitle = {SeamDock},
author = {Murail, Samuel and de Vries, Sjoerd J. and Rey, Julien and Moroy, Gautier and Tuff{\'e}ry, Pierre},
year = {2021},
journal = {Frontiers in Molecular Biosciences},
volume = {8},
pages = {762},
issn = {2296-889X},
doi = {10.3389/fmolb.2021.716466},
}
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.