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Chemical Data Processing Library Python API - Version 1.1.1
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CDPL.ForceField.MMFF94InteractionParameterizer Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94InteractionParameterizer:

Public Member Functions

None __init__ (int param_set=1)
 Initializes the MMFF94InteractionParameterizer instance. More...
 
None __init__ (MMFF94InteractionParameterizer parameterizer)
 Initializes a copy of the MMFF94InteractionParameterizer instance parameterizer. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
None setBondStretchingFilterFunction (InteractionFilterFunction2 func)
 
None setAngleBendingFilterFunction (InteractionFilterFunction3 func)
 
None setStretchBendFilterFunction (InteractionFilterFunction3 func)
 
None setOutOfPlaneBendingFilterFunction (InteractionFilterFunction4 func)
 
None setTorsionFilterFunction (InteractionFilterFunction4 func)
 
None setElectrostaticFilterFunction (InteractionFilterFunction2 func)
 
None setVanDerWaalsFilterFunction (InteractionFilterFunction2 func)
 
None clearFilterFunctions ()
 
None setSymbolicAtomTypePatternTable (MMFF94SymbolicAtomTypePatternTable table)
 
None setHeavyToHydrogenAtomTypeMap (MMFF94HeavyToHydrogenAtomTypeMap map)
 
None setSymbolicToNumericAtomTypeMap (MMFF94SymbolicToNumericAtomTypeMap map)
 
None setAromaticAtomTypeDefinitionTable (MMFF94AromaticAtomTypeDefinitionTable table)
 
None setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table)
 
None setFormalAtomChargeDefinitionTable (MMFF94FormalAtomChargeDefinitionTable table)
 
None setBondChargeIncrementTable (MMFF94BondChargeIncrementTable table)
 
None setPartialBondChargeIncrementTable (MMFF94PartialBondChargeIncrementTable table)
 
None setPrimaryToParameterAtomTypeMap (MMFF94PrimaryToParameterAtomTypeMap map)
 
None setAngleBendingParameterTable (MMFF94AngleBendingParameterTable table)
 
None setBondStretchingParameterTable (MMFF94BondStretchingParameterTable table)
 
None setBondStretchingRuleParameterTable (MMFF94BondStretchingRuleParameterTable table)
 
None setStretchBendParameterTable (MMFF94StretchBendParameterTable table)
 
None setDefaultStretchBendParameterTable (MMFF94DefaultStretchBendParameterTable table)
 
None setOutOfPlaneBendingParameterTable (MMFF94OutOfPlaneBendingParameterTable table)
 
None setTorsionParameterTable (MMFF94TorsionParameterTable table)
 
None setVanDerWaalsParameterTable (MMFF94VanDerWaalsParameterTable table)
 
None setDielectricConstant (float de_const)
 
None setDistanceExponent (float dist_expo)
 
None setParameterSet (int param_set)
 
MMFF94InteractionParameterizer assign (MMFF94InteractionParameterizer parameterizer)
 Replaces the current state of self with a copy of the state of the MMFF94InteractionParameterizer instance parameterizer. More...
 
None parameterize (Chem.MolecularGraph molgraph, MMFF94InteractionData ia_data, int ia_types=127, bool strict=True)
 

Properties

 objectID = property(getObjectID)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ForceField.MMFF94InteractionParameterizer.__init__ ( int   param_set = 1)

Initializes the MMFF94InteractionParameterizer instance.

Parameters
param_set

◆ __init__() [2/2]

None CDPL.ForceField.MMFF94InteractionParameterizer.__init__ ( MMFF94InteractionParameterizer  parameterizer)

Initializes a copy of the MMFF94InteractionParameterizer instance parameterizer.

Parameters
parameterizerThe MMFF94InteractionParameterizer instance to copy.

Member Function Documentation

◆ getObjectID()

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().

Returns
The numeric ID of the internally referenced C++ class instance.

◆ setBondStretchingFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setBondStretchingFilterFunction ( InteractionFilterFunction2  func)
Parameters
func

◆ setAngleBendingFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setAngleBendingFilterFunction ( InteractionFilterFunction3  func)
Parameters
func

◆ setStretchBendFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setStretchBendFilterFunction ( InteractionFilterFunction3  func)
Parameters
func

◆ setOutOfPlaneBendingFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setOutOfPlaneBendingFilterFunction ( InteractionFilterFunction4  func)
Parameters
func

◆ setTorsionFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setTorsionFilterFunction ( InteractionFilterFunction4  func)
Parameters
func

◆ setElectrostaticFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setElectrostaticFilterFunction ( InteractionFilterFunction2  func)
Parameters
func

◆ setVanDerWaalsFilterFunction()

None CDPL.ForceField.MMFF94InteractionParameterizer.setVanDerWaalsFilterFunction ( InteractionFilterFunction2  func)
Parameters
func

◆ setSymbolicAtomTypePatternTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setSymbolicAtomTypePatternTable ( MMFF94SymbolicAtomTypePatternTable  table)
Parameters
table

◆ setHeavyToHydrogenAtomTypeMap()

None CDPL.ForceField.MMFF94InteractionParameterizer.setHeavyToHydrogenAtomTypeMap ( MMFF94HeavyToHydrogenAtomTypeMap  map)
Parameters
map

◆ setSymbolicToNumericAtomTypeMap()

None CDPL.ForceField.MMFF94InteractionParameterizer.setSymbolicToNumericAtomTypeMap ( MMFF94SymbolicToNumericAtomTypeMap  map)
Parameters
map

◆ setAromaticAtomTypeDefinitionTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setAromaticAtomTypeDefinitionTable ( MMFF94AromaticAtomTypeDefinitionTable  table)
Parameters
table

◆ setAtomTypePropertyTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setAtomTypePropertyTable ( MMFF94AtomTypePropertyTable  table)
Parameters
table

◆ setFormalAtomChargeDefinitionTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setFormalAtomChargeDefinitionTable ( MMFF94FormalAtomChargeDefinitionTable  table)
Parameters
table

◆ setBondChargeIncrementTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setBondChargeIncrementTable ( MMFF94BondChargeIncrementTable  table)
Parameters
table

◆ setPartialBondChargeIncrementTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setPartialBondChargeIncrementTable ( MMFF94PartialBondChargeIncrementTable  table)
Parameters
table

◆ setPrimaryToParameterAtomTypeMap()

None CDPL.ForceField.MMFF94InteractionParameterizer.setPrimaryToParameterAtomTypeMap ( MMFF94PrimaryToParameterAtomTypeMap  map)
Parameters
map

◆ setAngleBendingParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setAngleBendingParameterTable ( MMFF94AngleBendingParameterTable  table)
Parameters
table

◆ setBondStretchingParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setBondStretchingParameterTable ( MMFF94BondStretchingParameterTable  table)
Parameters
table

◆ setBondStretchingRuleParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setBondStretchingRuleParameterTable ( MMFF94BondStretchingRuleParameterTable  table)
Parameters
table

◆ setStretchBendParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setStretchBendParameterTable ( MMFF94StretchBendParameterTable  table)
Parameters
table

◆ setDefaultStretchBendParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setDefaultStretchBendParameterTable ( MMFF94DefaultStretchBendParameterTable  table)
Parameters
table

◆ setOutOfPlaneBendingParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setOutOfPlaneBendingParameterTable ( MMFF94OutOfPlaneBendingParameterTable  table)
Parameters
table

◆ setTorsionParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setTorsionParameterTable ( MMFF94TorsionParameterTable  table)
Parameters
table

◆ setVanDerWaalsParameterTable()

None CDPL.ForceField.MMFF94InteractionParameterizer.setVanDerWaalsParameterTable ( MMFF94VanDerWaalsParameterTable  table)
Parameters
table

◆ setDielectricConstant()

None CDPL.ForceField.MMFF94InteractionParameterizer.setDielectricConstant ( float  de_const)
Parameters
de_const

◆ setDistanceExponent()

None CDPL.ForceField.MMFF94InteractionParameterizer.setDistanceExponent ( float  dist_expo)
Parameters
dist_expo

◆ setParameterSet()

None CDPL.ForceField.MMFF94InteractionParameterizer.setParameterSet ( int  param_set)
Parameters
param_set

◆ assign()

MMFF94InteractionParameterizer CDPL.ForceField.MMFF94InteractionParameterizer.assign ( MMFF94InteractionParameterizer  parameterizer)

Replaces the current state of self with a copy of the state of the MMFF94InteractionParameterizer instance parameterizer.

Parameters
parameterizerThe MMFF94InteractionParameterizer instance to copy.
Returns
self

◆ parameterize()

None CDPL.ForceField.MMFF94InteractionParameterizer.parameterize ( Chem.MolecularGraph  molgraph,
MMFF94InteractionData  ia_data,
int   ia_types = 127,
bool   strict = True 
)
Parameters
molgraph
ia_data
ia_types
strict
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