Metadata-Version: 2.1
Name: docking-py
Version: 0.3.0
Summary: 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.
Home-page: https://github.com/samuelmurail/docking_py
Author: Samuel Murail
Author-email: samuel.murail@u-paris.fr
License: GNU General Public License v2 (GPLv2)
Keywords: docking_py
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.5
Requires-Dist: numpy
Requires-Dist: os-command-py
Requires-Dist: pdb-manip-py
Requires-Dist: pdb2pqr-htmd-propka30

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


.. image:: https://travis-ci.org/samuelmurail/docking_py.svg?branch=master
    :target: https://travis-ci.org/samuelmurail/docking_py

.. image:: https://readthedocs.org/projects/docking-py/badge/?version=latest
    :target: https://docking-py.readthedocs.io/en/latest/?badge=latest
    :alt: Documentation Status

.. image:: https://codecov.io/gh/samuelmurail/docking_py/branch/master/graph/badge.svg
    :target: https://codecov.io/gh/samuelmurail/docking_py

.. image:: https://badge.fury.io/py/docking-py.svg
    :target: https://badge.fury.io/py/docking-py

.. image:: https://anaconda.org/bioconda/docking_py/badges/version.svg
    :target: https://anaconda.org/bioconda/docking_py

.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.4506970.svg
   :target: https://doi.org/10.5281/zenodo.4506970

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

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


=======
History
=======

0.1.0 (2020-04-15)
------------------

* First release on PyPI.


