CDPL::Descr::MolecularComplexityCalculator Class Reference

MolecularComplexityCalculator. More...

#include <MolecularComplexityCalculator.hpp>

Public Member Functions
	MolecularComplexityCalculator ()
	Constructs the MolecularComplexityCalculator instance. More...
	MolecularComplexityCalculator (const Chem::MolecularGraph &molgraph)
	Constructs the MolecularComplexityCalculator instance and calculates the complexity of the molecular graph molgraph. More...
double	calculate (const Chem::MolecularGraph &molgraph)
	Calculates the complexity of the molecular graph molgraph. More...
double	getResult () const
	Returns the result of the last molecular graph complexity calculation. More...

Detailed Description

MolecularComplexityCalculator.

See also

[MCPLX]

Constructor & Destructor Documentation

MolecularComplexityCalculator() [1/2]

CDPL::Descr::MolecularComplexityCalculator::MolecularComplexityCalculator ( )

inline

Constructs the MolecularComplexityCalculator instance.

MolecularComplexityCalculator() [2/2]

CDPL::Descr::MolecularComplexityCalculator::MolecularComplexityCalculator

(

const 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

calculate()

double CDPL::Descr::MolecularComplexityCalculator::calculate

(

const 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()

double CDPL::Descr::MolecularComplexityCalculator::getResult

(

)

const

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.

---

The documentation for this class was generated from the following file:

• MolecularComplexityCalculator.hpp