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.
25 lines
1.1 KiB
Python
25 lines
1.1 KiB
Python
"""PROPKA 3
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See https://github.com/jensengroup/propka for more information.
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Please cite these PROPKA references in publications:
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* Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan H. Jensen.
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"Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and
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Rationalization of pKa Values." Journal of Chemical Theory and Computation 7,
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no. 7 (2011): 2284-2295.
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* Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan H. Jensen.
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"PROPKA3: consistent treatment of internal and surface residues in empirical pKa
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predictions." Journal of Chemical Theory and Computation 7, no. 2 (2011): 525-537.
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"""
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__all__ = ["atom", "bonds", "calculations", "conformation_container",
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"coupled_groups", "determinant", "determinants", "group",
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"hybrid36", "iterative", "input", "lib", "ligand_pka_values",
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"ligand", "molecular_container", "output", "parameters",
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"protonate", "run", "vector_algebra", "version"]
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from ._version import get_versions
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__version__ = get_versions()['version']
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del get_versions
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