84846aad8c
Fixes https://github.com/jensengroup/propka-3.1/issues/49 Moved I/O into higher level of of code; should make issue https://github.com/jensengroup/propka-3.1/issues/51 easier to resolve
21 lines
995 B
Python
21 lines
995 B
Python
"""PROPKA 3.1
|
|
|
|
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", "input", "lib", "ligand_pka_values",
|
|
"ligand", "molecular_container", "output", "parameters",
|
|
"protonate", "run", "vector_algebra", "version"]
|