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 DOI: 10.1021/acs.jcim.0c00718
@article{reis2020jcim,
author = {Reis, Pedro B. P. S. and Vila-Viçosa, Diogo and Rocchia, Walter and Machuqueiro, Miguel},
title = {PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations},
journal = {Journal of Chemical Information and Modeling},
volume = {60},
number = {10},
pages = {4442-4448},
year = {2020},
doi = {10.1021/acs.jcim.0c00718}
}
Documentation & Basic Usage
Documentation can be found here
Starting templates for the the API and CLI usage can be found here while a online notebook is hosted at Google Colab
Installation & Dependencies
- python2.6>= & python3.5>=
- libgfortran4
- gawk
- pytest
- numpy
pip3 install pypka
apt install gawk gcc gfortran libgfortran4 python2
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
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.
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