============== Docking Python

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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.

Features

• Prepare receptors and ligands.
• Launch docking using:
  • Autodock with or without GPU acceleration
  • Vina
  • Smina
  • Qvina2
  • Qvinaw

Citing this work

If you use the code or data in this package, please cite:

.. code-block::

@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},
}

Credits

This package was created with Cookiecutter_ and the audreyr/cookiecutter-pypackage_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter .. _audreyr/cookiecutter-pypackage: https://github.com/audreyr/cookiecutter-pypackage