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.. -*- 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
.. Hide the contents from the front page because they are already in
.. the side bar in the rtd sphinx style
.. Contents
.. ========
.. toctree::
:maxdepth: 3
:hidden:
installation
quickstart
command
api
changelog
references
|
