![]() assignment_succeeded (): return 0, 'Unknown', 'point group assignment did not conclude' return pg. RadialAtomProximity ( 0.5 ) ) try : pg = pga. MoleculePointGroupAssigner ( ChemicalAnalysisLib. 'Objects in this point group have no symmetry.') :param mol: :class:`` :returns: (int, str, str) ''' pga = ChemicalAnalysisLib. The point group symmetry is returned as a tuple of: - order (e.g. def point_group_analysis ( mol ): '''Return Schoenflies notation of the point group symmetry of a molecule. :param a: :class:`` :param b: :class:`` :param c: :class:`` :param d: :class:`` :param degrees: float - the required torsion angle in degrees ''' if degrees > 180. degrees () def _set_atom_torsion_angle ( a, b, c, d, degrees ): '''Set a torsion angle. :param a: :class:`` :param b: :class:`` :param c: :class:`` :param d: :class:`` :returns: float - the angle in degrees or ``None`` if one of the atoms has no coordinates ''' if a. def atom_torsion_angle ( a, b, c, d ): '''Plane angle subtended by the triples abc and bcd. import_ccdc_module ( 'AnnotationsLib' ) pi. import_ccdc_module ( 'FileFormatsLib' ) pi. import_ccdc_module ( 'DatabaseEntryLib' ) pi. import_ccdc_module ( 'UtilitiesLib' ) pi. import_ccdc_module ( 'PackingSimilarityLib' ) pi. import_ccdc_module ( 'MotifSearchLib' ) pi. import_ccdc_module ( 'SubstructureSearchLib' ) pi. import_ccdc_module ( 'ChemicalAnalysisLib' ) pi. import_ccdc_module ( 'ChemistryLib' ) pi. simplefilter ( 'always', DeprecationWarning ) from ccdc.molecule import Molecule, Atom, Bond, Coordinates from ccdc.crystal import Crystal from ccdc.utilities import Logger, bidirectional_dict, nested_class from ccdc import io from ccdc import morphology from ccdc.utilities import _private_importer with _private_importer () as pi : pi. ''' import collections import math import operator import os import warnings import tempfile import sys warnings. The main classes in the :mod:`scriptors` module are: - :class:``. # ''' The :mod:`scriptors` module contains classes for calculating descriptors. # No representations, warranties, or liabilities are expressed or implied in the # supply of this code by CCDC, its servants or agents, except where such # exclusion or limitation is prohibited, void or unenforceable under governing # law. All copies of this code made in accordance with a valid # licence agreement as referred to above must contain this copyright notice. # This code may not be used, reproduced, translated, modified, disassembled or # copied, except in accordance with a valid licence agreement with CCDC and may # not be disclosed or redistributed in any form, either in whole or in part, to # any third party. # This code is Copyright (C) 2015 The Cambridge Crystallographic Data Centre # (CCDC) of 12 Union Road, Cambridge CB2 1EZ, UK and a proprietary work of CCDC.
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