ebddfa1f9f
Addresses https://github.com/jensengroup/propka-3.1/pull/36#discussion_r429100526 Since the tests_require argument is deprecated, I'm also leaving the requirements.txt file to make sure the dependencies are captured in the future.
63 lines
2.1 KiB
Python
Executable File
63 lines
2.1 KiB
Python
Executable File
#! /usr/bin/python
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# PROPKA 3.1
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#
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#
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# setuptools installation of PROPKA 3.1
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from setuptools import setup, find_packages
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VERSION = "3.1.1"
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setup(name="PROPKA",
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version=VERSION,
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description="Heuristic pKa calculations with ligands",
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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) 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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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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'Programming Language :: Python',
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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']},
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#scripts = ["scripts/propka31.py"], # use entry point below
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entry_points = {
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'console_scripts': [
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'propka31 = propka.run:main',
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],
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},
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zip_safe=True,
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python_requires='>=3.5',
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tests_require=["pandas", "pytest"],
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test_suite="tests",
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)
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