61bb875248
- add the ability to run tests from the top level directory via 'python setup.py test' - translate runtest.py into a test that runs under this framework - add a __main__ section to Tests/runtest.py and change its indent to 4 spaces; make no other changes to this script
53 lines
1.7 KiB
Python
53 lines
1.7 KiB
Python
# 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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import ez_setup
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ez_setup.use_setuptools()
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from setuptools import setup, find_packages
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VERSION = "3.1"
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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.ki.ku.dk/ for the PROPKA web server,
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using the tutorial http://propka.ki.ku.dk/~luca/wiki/index.php/PROPKA_3.1_Tutorial .
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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="",
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url="http://propka.ki.ku.dk/",
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keywords="science",
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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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test_suite="Tests",
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)
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