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
# 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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