Metadata-Version: 2.1
Name: pypKa
Version: 1.4.4
Summary: A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
Home-page: https://github.com/mms-fcul/PypKa
Author: Pedro B.P.S. Reis
Author-email: pdreis@fc.ul.pt
License: LGPLv3
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        # PypKa
        
        A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
        DOI: <a href="https://doi.org/10.1021/acs.jcim.0c00718">10.1021/acs.jcim.0c00718</a>
        
        ```bibtex
        @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](https://pypka.readthedocs.io/en/latest/)
        
          Starting templates for the the API and CLI usage can be found [here](https://pypka.readthedocs.io/en/latest/example.html) while a online notebook is hosted at [Google Colab](https://colab.research.google.com/github/mms-fcul/PypKa/blob/master/pypka/example/notebook/pypka.ipynb)
        
        ## Installation & Dependencies
        
        PypKa should be installed in a Linux-based system. In Windows please use the [WSL](https://docs.microsoft.com/en-us/windows/wsl/install-win10).
        A docker image is also [available](https://hub.docker.com/r/pedrishi/pypka).
        
        * python2.6>= & python3.5>=
        * libgfortran4
        * gawk
        * pytest
        * numpy
        
        ```bash
          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](https://honiglab.c2b2.columbia.edu/software/cgi-bin/software.pl?input=DelPhi)
        
        ## 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.
        
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Cython
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.5.1
Description-Content-Type: text/markdown
