CDPL::Chem::KekuleStructureCalculator Class Reference

Assigns an alternating single/double bond pattern (Kekulé structure) to the previously undefined bonds of a molecular graph (typically used to convert aromatic-bond annotations into explicit single/double bonds). 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 the previously undefined bonds of a molecular graph (typically used to convert aromatic-bond annotations into explicit single/double bonds).

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.

Parameters

molgraph	The molecular graph for which to calculate the alternating single/double bond pattern.
orders	An array containing the assigned bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.

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.

Parameters

molgraph	The molecular graph for which to calculate the alternating single/double bond pattern.
orders	An array containing the assigned bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.

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

• KekuleStructureCalculator.hpp