.. -*- coding: utf-8 -*-
.. PROPKA 3 documentation master file, created by
   sphinx-quickstart on Fri Jun 19 11:12:18 2020.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

.. |pKa| replace:: :math:`\text{p}K_\text{a}`

====================================
PROPKA 3: Heuristic |pKa| prediction
====================================

:Release: |release|
:Date: |today|


PROPKA 3 predicts the |pKa| values of ionizable groups in proteins
[Sondergaard2011]_ and protein-ligand complexes based on the 3D
structure [Olsson2011]_.

This package installs the :ref:`propka3 command <propka3-command>` and
the :mod:`propka` Python package.

   
License and source code
=======================

PROPKA 3 is released under the `GNU Lesser General Public License v2.1`_ (see the
files *LICENSE* in the repository for details).

Source code is available in the public GitHub repository
https://github.com/jensengroup/propka.


   
Getting help
============

Please report *bugs and feature requests* for PROPKA through the
`Issue Tracker`_.



Contributing
============

PROPKA welcomes new contributions. To contribute code, submit a *pull
request* against the master branch in the `propka repository`_.


Citation
========

If you use PROPKA 3 in published work please cite [Sondergaard2011]_ and [Olsson2011]_.


   
Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`

.. links

.. _`GNU Lesser General Public License v2.1`:
   https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html   
.. _propka repository: https://github.com/jensengroup/propka   
.. _issue tracker: https://github.com/jensengroup/propka/issues
   

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.. Contents
.. ========

   
.. toctree::
   :maxdepth: 3
   :hidden:      

   installation
   quickstart
   command
   api
   changelog
   references

  
