Metadata-Version: 2.1
Name: pypka
Version: 0.0.2
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
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        # PypKa
        
        A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
        
        
        # Dependencies 
        
          - delphi4py #1.0.0
          - 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
        
          pip install pypka
        
          apt install gawk gcc gfortran libgfortran4
        
        # Change Log
        
        ## v0.4
          - API development
          - code level documentation improvement
          - documentation wiki developement with tutorial
          - test suite implementation
        
        ## v0.3
          - integration with delphi4py
          - integration with PDB2PQR
          - additional testing
        
        ## v0.2
          - DelPhi is now divided into two python modules imported by delphiT.py
          - input arguments are defined in delphiT.py
          
          - DelPhi routines for reading input files are bundled in delphi1_module
          - delphi1_module returns DelPhi's internal data structure
        
          - delphi2_module does not do any I/O
          - delphi2_module returns solvation energies and potential map
        
          - delphiT.py calculates intrinsic pka and interactions energies
          - delphiT.py supports multiprocessing and Nanoshaper usage
          - delphiT.py supports membrane systems
          - delphiT.py supports double/single precision
        
        ## v0.1
          - migration from DelPhi 5.0 to DelPhi 5.1_Patched
          - delphiT calls delphiT.py
          - delphiT.py calls DelPhi 5.1_Patched
          - added benchmark process and small test set
        
        ## original version
          - delphiT calls directly DelPhi 5.0
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 2.7
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
