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

Project description

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

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.

Project details


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Source Distribution

pypka-1.3.0.tar.gz (4.2 MB view hashes)

Uploaded Source

Built Distribution

pypka-1.3.0-py3-none-any.whl (4.9 MB view hashes)

Uploaded Python 3

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