From 726d6aa412be910e00fc368423817bb61af307dc Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Tue, 5 May 2020 11:38:36 -0700 Subject: [PATCH] Update __init__.py. Fix __all__ list and add docstring to point users to PROPKA website when used as module. --- propka/__init__.py | 21 ++++++++++++++++++--- 1 file changed, 18 insertions(+), 3 deletions(-) diff --git a/propka/__init__.py b/propka/__init__.py index 923c164..01e59cd 100644 --- a/propka/__init__.py +++ b/propka/__init__.py @@ -1,5 +1,20 @@ -# propka 3.1 -# (Module renamed from original Source to propka to facilitate setuptools installation) +"""PROPKA 3.1 -__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"] \ No newline at end of file