Metadata-Version: 2.1
Name: pypka
Version: 1.2.0
Summary: A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
Home-page: https://github.com/mms-fcul/PypKa
Author: Pedro Reis
Author-email: pdreis@fc.ul.pt
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Cython
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3) 
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 3 - Alpha
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: pytest
Requires-Dist: coverage
Requires-Dist: psutil


# PypKa

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism


# Dependencies

  - libgfortran4
  - gawk
  - pytest
  - numpy
  - psutil


# License

  pypka is distributed under a LGPL-3.0, however delphi4py depends on
  DelPhi which is proprietary. To use DelPhi the user is required to
  download the DelPhi license
  [here](https://honiglab.c2b2.columbia.edu/software/cgi-bin/software.pl?input=DelPhi)

# Documentation

  Documentation can be found [here](https://pypka.readthedocs.io/en/latest/). (Under development)

# Installation

  pip3 install pypka

  apt install gawk gcc gfortran libgfortran4

# Contacts

  Please submit a github issue to report bugs and to request new features.
  Alternatively you may find the developer [here](mailto:pdreis@fc.ul.pt). Please visit ou [website](http://mms.rd.ciencias.ulisboa.pt/) for more information.



