Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the MMFF94ElectrostaticInteractionParameterizer instance. | |
None | __init__ (MMFF94ElectrostaticInteractionParameterizer parameterizer) |
Initializes a copy of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer. More... | |
None | __init__ (Chem.MolecularGraph molgraph, MMFF94ElectrostaticInteractionList ia_list, bool strict) |
Initializes the MMFF94ElectrostaticInteractionParameterizer instance. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | setFilterFunction (InteractionFilterFunction2 func) |
None | setAtomChargeFunction (MMFF94AtomChargeFunction func) |
None | setTopologicalDistanceFunction (TopologicalAtomDistanceFunction func) |
None | setDielectricConstant (float de_const) |
None | setDistanceExponent (float dist_expo) |
MMFF94ElectrostaticInteractionParameterizer | assign (MMFF94ElectrostaticInteractionParameterizer parameterizer) |
Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer. More... | |
None | parameterize (Chem.MolecularGraph molgraph, MMFF94ElectrostaticInteractionList ia_list, bool strict) |
Static Public Attributes | |
float | DEF_DISTANCE_EXPONENT = 1.0 |
float | DEF_DIELECTRIC_CONSTANT = 1.0 |
float | DIELECTRIC_CONSTANT_WATER = 80.0 |
Properties | |
objectID = property(getObjectID) | |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.__init__ | ( | MMFF94ElectrostaticInteractionParameterizer | parameterizer | ) |
Initializes a copy of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer.
parameterizer | The MMFF94ElectrostaticInteractionParameterizer instance to copy. |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.__init__ | ( | Chem.MolecularGraph | molgraph, |
MMFF94ElectrostaticInteractionList | ia_list, | ||
bool | strict | ||
) |
Initializes the MMFF94ElectrostaticInteractionParameterizer instance.
molgraph | |
ia_list | |
strict |
int CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python MMFF94ElectrostaticInteractionParameterizer 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 MMFF94ElectrostaticInteractionParameterizer 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.MMFF94ElectrostaticInteractionParameterizer.setFilterFunction | ( | InteractionFilterFunction2 | func | ) |
func |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setAtomChargeFunction | ( | MMFF94AtomChargeFunction | func | ) |
func |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setTopologicalDistanceFunction | ( | TopologicalAtomDistanceFunction | func | ) |
func |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setDielectricConstant | ( | float | de_const | ) |
de_const |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.setDistanceExponent | ( | float | dist_expo | ) |
dist_expo |
MMFF94ElectrostaticInteractionParameterizer CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.assign | ( | MMFF94ElectrostaticInteractionParameterizer | parameterizer | ) |
Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteractionParameterizer instance parameterizer.
parameterizer | The MMFF94ElectrostaticInteractionParameterizer instance to copy. |
None CDPL.ForceField.MMFF94ElectrostaticInteractionParameterizer.parameterize | ( | Chem.MolecularGraph | molgraph, |
MMFF94ElectrostaticInteractionList | ia_list, | ||
bool | strict | ||
) |
molgraph | |
ia_list | |
strict |