CDPL.Descr.MolecularComplexityCalculator Class Reference

MolecularComplexityCalculator. More...

Inheritance diagram for CDPL.Descr.MolecularComplexityCalculator:

Public Member Functions
None	__init__ ()
	Constructs the MolecularComplexityCalculator instance.
None	__init__ (Chem.MolecularGraph molgraph)
	Constructs the MolecularComplexityCalculator instance and calculates the complexity of the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	calculate (Chem.MolecularGraph molgraph)
	Calculates the complexity of the molecular graph molgraph. More...
float	getResult ()
	Returns the result of the last molecular graph complexity calculation. More...

Properties
	objectID = property(getObjectID)
	result = property(getResult)

Detailed Description

MolecularComplexityCalculator.

See also

[MCPLX]

Constructor & Destructor Documentation

__init__()

None CDPL.Descr.MolecularComplexityCalculator.__init__

(

Chem.MolecularGraph

molgraph

)

Constructs the MolecularComplexityCalculator instance and calculates the complexity of the molecular graph molgraph.

The calculated complexity can be retrieved by a call to getResult().

Parameters

molgraph

The molecular graph for which to calculate the complexity.

Member Function Documentation

getObjectID()

int CDPL.Descr.MolecularComplexityCalculator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python MolecularComplexityCalculator 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 MolecularComplexityCalculator 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.

calculate()

float CDPL.Descr.MolecularComplexityCalculator.calculate

(

Chem.MolecularGraph

molgraph

)

Calculates the complexity of the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to calculate the complexity.

Returns

The calculated complexity of the molecular graph molgraph.

getResult()

float CDPL.Descr.MolecularComplexityCalculator.getResult

(

)

Returns the result of the last molecular graph complexity calculation.

Returns

The result of the last molecular graph complexity calculation, or zero if a calculation has not yet been performed.