Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::Chem::KekuleStructureCalculator Class Reference

KekuleStructureCalculator. 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

KekuleStructureCalculator.

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
molgraphThe molecular graph for which to calculate the alternating single/double bond pattern.
ordersAn 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
molgraphThe molecular graph for which to calculate the alternating single/double bond pattern.
ordersAn 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.

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