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

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  • License: GNU Lesser General Public License v3 (LGPLv3)
  • Author: Pedro Reis
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Project description

# 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](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.

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  • License: GNU Lesser General Public License v3 (LGPLv3)
  • Author: Pedro Reis
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2.10.0

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