.. _propkatraj:

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propkatraj
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| 🖋️ **Authors**: `propkatraj authors`_
| 🏠 **Project home:** https://github.com/Becksteinlab/propkatraj/
| 📖 **Documentation:** https://becksteinlab.github.io/propkatraj/
| ⚖️ **License:** GPL-2.0-or-later
| 🔑 **Keywords:** pKa, protein
| 🚀 **Development status:** Mature
| 📑 **Publications:**
|    * https://zenodo.org/record/7647010
|    * https://doi.org/10.1021/ct200133y
|    * https://doi.org/10.1085/jgp.201411219
| 🧪 **Tests (latest):** |propkatraj_latest| 
| 🧪 **Tests (develop):** |propkatraj_develop| 
| **Description:**
| *pKa estimates for proteins using an ensemble approach*



Installation instructions
=========================

The latest version of propkatraj can be installed using the following:

.. code-block:: bash

    pip install propkatraj

The source code of propkatraj can be installed using the following:

.. code-block:: bash

    pip install git+https://github.com/Becksteinlab/propkatraj@main

.. _`propkatraj authors`:
   https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS

.. |propkatraj_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
   :alt: propkatraj develop CI status
   :target: https://github.com/MDAnalysis/MDAKits/actions

.. |propkatraj_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
   :alt: propkatraj develop CI status
   :target: https://github.com/MDAnalysis/MDAKits/actions