Metadata-Version: 2.1
Name: pypka
Version: 1.1.0
Summary: A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
Home-page: https://github.com/mms-fcul/PypKa
Author: Pedro Reis
Author-email: pdreis@fc.ul.pt
License: UNKNOWN
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](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.
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Cython
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3) 
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 3 - Alpha
Description-Content-Type: text/markdown
