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.

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License: GNU General Public License v2 (GPLv2) (GNU General Public License v2 (GPLv2))

Author: Samuel Murail

Tags docking_py

Requires: Python >=3.5

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Project description

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.

Features

  • Prepare receptors and ligands.

  • Launch docking using:

    • Autodock with or without GPU acceleration

    • Vina

    • Smina

    • Qvina2

    • Qvinaw

Credits

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.

History

0.1.0 (2020-04-15)

  • First release on PyPI.

Project details

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Avatar for samuel.murail from gravatar.com samuel.murail

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License: GNU General Public License v2 (GPLv2) (GNU General Public License v2 (GPLv2))

Author: Samuel Murail

Tags docking_py

Requires: Python >=3.5

Classifiers

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This version

0.3.0

0.2.3

0.2.2

0.2.1

0.2.0

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