cb65c644c6
- fix #87 - user versioneer for version management - use tag "vMAJOR.MINOR.PATCH" to indicate release number - exclude generated files from coverage; also exclude tests from coverage reporting; allow use of "# pragma: no cover" to exclude lines of code from coverage - configure coverage with entries in setup.cfg (removed commandline config from workflows/python-package.yml) - related doc updates - make docs automatically use current version (docs use versioneer-based propka.__version__) - also added @IAlibay to authors (forgotten in previous PRs #84 and #85) - generate a sitemap (add sphinx_sitemap to requirements.txt) - add test_version Note: Versioneer-generated version is “0-untagged” on the branch where it is tested so need to add it to a valid result.
63 lines
2.3 KiB
Python
Executable File
63 lines
2.3 KiB
Python
Executable File
#! /usr/bin/python
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# PROPKA 3
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from setuptools import setup, find_packages
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import versioneer
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setup(
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name="propka",
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version=versioneer.get_version(),
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cmdclass=versioneer.get_cmdclass(),
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description="Heuristic pKa calculations with ligands", long_description="""
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PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and
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protein-ligand complexes (version 3.1 and later) based on the 3D structure.
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For proteins without ligands both version should produce the same result.
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The method is described in the following papers, which you should cite
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in publications:
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* Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan
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H. Jensen. "Improved Treatment of Ligands and Coupling Effects in
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Empirical Calculation and Rationalization of pKa Values." Journal of
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Chemical Theory and Computation 7, no. 7 (2011): 2284-2295.
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* Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan
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H. Jensen. "PROPKA3: consistent treatment of internal and surface
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residues in empirical pKa predictions." Journal of Chemical Theory
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and Computation 7, no. 2 (2011): 525-537.
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See http://propka.org/ for the PROPKA web server.
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""",
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author="Jan H. Jensen",
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author_email="jhjensen@chem.ku.dk",
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maintainer="Nathan Baker",
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maintainer_email="nathanandrewbaker@gmail.com",
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license="LGPL v2.1",
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url="http://propka.org",
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keywords="science",
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classifiers=[
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'Development Status :: 6 - Mature',
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'Environment :: Console',
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'Intended Audience :: Science/Research',
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'License :: OSI Approved :: GNU Lesser General Public License v2 (LGPLv2)',
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'Operating System :: POSIX',
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'Operating System :: MacOS :: MacOS X',
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'Operating System :: Microsoft :: Windows',
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'Programming Language :: Python',
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'Programming Language :: Python :: 3.6',
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'Programming Language :: Python :: 3.7',
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'Programming Language :: Python :: 3.8',
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'Topic :: Scientific/Engineering :: Bio-Informatics',
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'Topic :: Scientific/Engineering :: Chemistry',
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],
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packages=find_packages(exclude=['scripts']),
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package_data={'propka': ['*.dat', '*.cfg', '*.json']},
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entry_points={'console_scripts': ['propka3 = propka.run:main', ]},
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zip_safe=True,
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python_requires='>=3.6',
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tests_require=["numpy", "pytest"],
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test_suite="tests",
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)
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