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Update __init__.py.

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Fix __all__ list and add docstring to point users to PROPKA website when
used as module.
This commit is contained in:
Nathan Baker
2020-05-05 11:38:36 -07:00
parent 91925bb920
commit 726d6aa412
1 changed files with 18 additions and 3 deletions
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propka/__init__.py
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@@ -1,5 +1,20 @@
# propka 3.1 """PROPKA 3.1
# (Module renamed from original Source to propka to facilitate setuptools installation)
__all__ = ['coupled_residues', 'lib', 'parameters', 'residue', 'bonds', 'debug', 'ligand', 'pdb', 'calculator', 'determinants', 'mutate', 'protein', 'chain', 'iterative', 'output', 'protonate'] See https://github.com/jensengroup/propka-3.1 for more information.
Please cite these PROPKA references 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.
"""
__all__ = ["atom", "bonds", "calculations", "conformation_container",
"coupled_groups", "determinant", "determinants", "group",
"hybrid36", "iterative", "lib", "ligand_pka_values", "ligand",
"molecular_container", "output", "parameters", "pdb", "protonate",
"run", "vector_algebra", "version"]