21 lines
993 B
Python
21 lines
993 B
Python
"""PROPKA 3.1
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See https://github.com/jensengroup/propka-3.1 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", "lib", "ligand_pka_values", "ligand",
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"molecular_container", "output", "parameters", "pdb", "protonate",
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"run", "vector_algebra", "version"]
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