Skip to content
forked from mms-fcul/PypKa

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

License

Notifications You must be signed in to change notification settings

sailfish009/PypKa

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Open In Colab PyPI version CircleCI Codacy Badge Codacy Badge Documentation Status

PypKa

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

Dependencies

  • libgfortran4
  • gawk
  • pytest
  • numpy

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

Documentation

Documentation can be found here. (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. Please visit ou website for more information.

About

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

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • HTML 56.4%
  • JavaScript 24.6%
  • C++ 8.6%
  • Python 8.1%
  • CSS 1.1%
  • Awk 0.5%
  • Other 0.7%