Assigns an alternating single/double bond pattern (Kekulé structure) to undefined bonds of a molecular graph. More...

#include <KekuleStructureCalculator.hpp>

Public Member Functions
	KekuleStructureCalculator ()
	Constructs the `KekuleStructureCalculator` instance. More...

	KekuleStructureCalculator (const MolecularGraph &molgraph, Util::STArray &orders)
	Constructs the `KekuleStructureCalculator` instance and calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph. More...

void	calculate (const MolecularGraph &molgraph, Util::STArray &orders)
	Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph. More...

Detailed Description

Assigns an alternating single/double bond pattern (Kekulé structure) to undefined bonds of a molecular graph.

Constructor & Destructor Documentation

◆ KekuleStructureCalculator() [1/2]

CDPL::Chem::KekuleStructureCalculator::KekuleStructureCalculator ( )

Constructs the KekuleStructureCalculator instance.

◆ KekuleStructureCalculator() [2/2]

CDPL::Chem::KekuleStructureCalculator::KekuleStructureCalculator	(	const MolecularGraph &	molgraph,
		Util::STArray &	orders
	)

Constructs the KekuleStructureCalculator instance and calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph.

The perceived orders are stored in the same sequence as the bonds appear in the bond list of the molecular graph so that the order of a particular bond is accessible via its index.

Parameters

molgraph	The molecular graph for which to calculate the alternating single/double bond pattern.
orders	An array containing the assigned bond orders.

Member Function Documentation

◆ calculate()

void CDPL::Chem::KekuleStructureCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::STArray &	orders
	)

Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph.