Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Member Functions | List of all members
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
molgraphThe 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
molgraphThe 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: