Metadata-Version: 2.4
Name: acellera-propka
Version: 3.5.1.post1
Summary: Heuristic pKa calculations with ligands (Acellera fork)
Author-email: "Jan H. Jensen" <jhjensen@chem.ku.dk>
Maintainer-email: Nathan Baker <nathanandrewbaker@gmail.com>
License-Expression: LGPL-2.1
Project-URL: Homepage, http://propka.org
Project-URL: Repository, https://github.com/Acellera/propka
Project-URL: Documentation, https://propka.readthedocs.io
Keywords: science,chemistry,bioinformatics,pKa,proteins
Classifier: Development Status :: 6 - Mature
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Provides-Extra: docs
Requires-Dist: sphinx>=3.1; extra == "docs"
Requires-Dist: sphinx_rtd_theme; extra == "docs"
Requires-Dist: sphinx_sitemap; extra == "docs"
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: numpy; extra == "dev"
Requires-Dist: sphinx>=3.1; extra == "dev"
Requires-Dist: sphinx_rtd_theme; extra == "dev"
Requires-Dist: sphinx_sitemap; extra == "dev"
Requires-Dist: mypy; extra == "dev"
Requires-Dist: coverage; extra == "dev"
Requires-Dist: yapf; extra == "dev"
Dynamic: license-file

# PROPKA3

PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and
protein-ligand complexes (version 3.1 and later) based on the 3D structure.

For proteins without ligands both versions 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.
