Metadata-Version: 1.1
Name: PROPKA
Version: 3.1.0
Summary: Heuristic pKa calculations with ligands
Home-page: http://propka.org
Author: Jan H. Jensen
Author-email: jhjensen@chem.ku.dk
License: LGPL v2.1
Description: 
        PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and
        protein-ligand complexes (version 3.1) based on the 3D structure.
        
        For proteins without ligands both version should produce the same result.
        
        The method is described in the following papers, which you should cite
        in publications:
        
        * Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan
          H. Jensen. "Improved Treatment of Ligands and Coupling Effects in
          Empirical Calculation and Rationalization of pKa Values." Journal of
          Chemical Theory and Computation 7, no. 7 (2011): 2284-2295.
        
        * Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan
          H. Jensen. "PROPKA3: consistent treatment of internal and surface
          residues in empirical pKa predictions." Journal of Chemical Theory
          and Computation 7, no. 2 (2011): 525-537.
        
        See http://propka.org/ for the PROPKA web server.
        
Keywords: science
Platform: UNKNOWN
Classifier: Development Status :: 6 - Mature
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 (LGPLv2)
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
