Calculation of the molecular complexity of a molecular graph after Hendrickson, Huang and Toczko. 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...

	MolecularComplexityCalculator (const MolecularComplexityCalculator &)=delete

MolecularComplexityCalculator &	operator= (const MolecularComplexityCalculator &)=delete

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

Calculation of the molecular complexity of a molecular graph after Hendrickson, Huang and Toczko.

The complexity is computed from contributions of atom-type counts, symmetry of atom neighborhoods, and the presence of multiple bonds; it captures how many distinct "kinds" of atoms and bonds the structure contains and how symmetric it is.

See also: [MCPLX]

Constructor & Destructor Documentation

◆ MolecularComplexityCalculator() [1/3]

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

inline

Constructs the MolecularComplexityCalculator instance.

◆ MolecularComplexityCalculator() [2/3]

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.

◆ MolecularComplexityCalculator() [3/3]

CDPL::Descr::MolecularComplexityCalculator::MolecularComplexityCalculator ( const MolecularComplexityCalculator & )

delete

Member Function Documentation

◆ operator=()

MolecularComplexityCalculator& CDPL::Descr::MolecularComplexityCalculator::operator= ( const MolecularComplexityCalculator & )

delete

◆ 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

Public Member Functions