Chemical Data Processing Library Python API - Version 1.1.1
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Properties | |
objectID = property(getObjectID) | |
None CDPL.ForceField.MMFF94InteractionParameterizer.__init__ | ( | int | param_set = 1 | ) |
Initializes the MMFF94InteractionParameterizer instance.
param_set |
None CDPL.ForceField.MMFF94InteractionParameterizer.__init__ | ( | MMFF94InteractionParameterizer | parameterizer | ) |
Initializes a copy of the MMFF94InteractionParameterizer instance parameterizer.
parameterizer | The MMFF94InteractionParameterizer instance to copy. |
int CDPL.ForceField.MMFF94InteractionParameterizer.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94InteractionParameterizer instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b
thus cannot tell reliably whether the two MMFF94InteractionParameterizer instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID()
.
None CDPL.ForceField.MMFF94InteractionParameterizer.setBondStretchingFilterFunction | ( | InteractionFilterFunction2 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setAngleBendingFilterFunction | ( | InteractionFilterFunction3 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setStretchBendFilterFunction | ( | InteractionFilterFunction3 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setOutOfPlaneBendingFilterFunction | ( | InteractionFilterFunction4 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setTorsionFilterFunction | ( | InteractionFilterFunction4 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setElectrostaticFilterFunction | ( | InteractionFilterFunction2 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setVanDerWaalsFilterFunction | ( | InteractionFilterFunction2 | func | ) |
func |
None CDPL.ForceField.MMFF94InteractionParameterizer.setSymbolicAtomTypePatternTable | ( | MMFF94SymbolicAtomTypePatternTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setHeavyToHydrogenAtomTypeMap | ( | MMFF94HeavyToHydrogenAtomTypeMap | map | ) |
map |
None CDPL.ForceField.MMFF94InteractionParameterizer.setSymbolicToNumericAtomTypeMap | ( | MMFF94SymbolicToNumericAtomTypeMap | map | ) |
map |
None CDPL.ForceField.MMFF94InteractionParameterizer.setAromaticAtomTypeDefinitionTable | ( | MMFF94AromaticAtomTypeDefinitionTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setAtomTypePropertyTable | ( | MMFF94AtomTypePropertyTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setFormalAtomChargeDefinitionTable | ( | MMFF94FormalAtomChargeDefinitionTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setBondChargeIncrementTable | ( | MMFF94BondChargeIncrementTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setPartialBondChargeIncrementTable | ( | MMFF94PartialBondChargeIncrementTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setPrimaryToParameterAtomTypeMap | ( | MMFF94PrimaryToParameterAtomTypeMap | map | ) |
map |
None CDPL.ForceField.MMFF94InteractionParameterizer.setAngleBendingParameterTable | ( | MMFF94AngleBendingParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setBondStretchingParameterTable | ( | MMFF94BondStretchingParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setBondStretchingRuleParameterTable | ( | MMFF94BondStretchingRuleParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setStretchBendParameterTable | ( | MMFF94StretchBendParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setDefaultStretchBendParameterTable | ( | MMFF94DefaultStretchBendParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setOutOfPlaneBendingParameterTable | ( | MMFF94OutOfPlaneBendingParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setTorsionParameterTable | ( | MMFF94TorsionParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setVanDerWaalsParameterTable | ( | MMFF94VanDerWaalsParameterTable | table | ) |
table |
None CDPL.ForceField.MMFF94InteractionParameterizer.setDielectricConstant | ( | float | de_const | ) |
de_const |
None CDPL.ForceField.MMFF94InteractionParameterizer.setDistanceExponent | ( | float | dist_expo | ) |
dist_expo |
None CDPL.ForceField.MMFF94InteractionParameterizer.setParameterSet | ( | int | param_set | ) |
param_set |
MMFF94InteractionParameterizer CDPL.ForceField.MMFF94InteractionParameterizer.assign | ( | MMFF94InteractionParameterizer | parameterizer | ) |
Replaces the current state of self with a copy of the state of the MMFF94InteractionParameterizer instance parameterizer.
parameterizer | The MMFF94InteractionParameterizer instance to copy. |
None CDPL.ForceField.MMFF94InteractionParameterizer.parameterize | ( | Chem.MolecularGraph | molgraph, |
MMFF94InteractionData | ia_data, | ||
int | ia_types = 127 , |
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bool | strict = True |
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) |
molgraph | |
ia_data | |
ia_types | |
strict |