CDPL::Chem::MorganNumberingCalculator Class Reference

MorganNumberingCalculator. More...

#include <MorganNumberingCalculator.hpp>

Public Member Functions
	MorganNumberingCalculator ()
	Constructs the MorganNumberingCalculator instance. More...
	MorganNumberingCalculator (const MolecularGraph &molgraph, Util::STArray &numbering)
	Constructs the MorganNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph. More...
void	calculate (const MolecularGraph &molgraph, Util::STArray &numbering)
	Performs a canonical numbering of the atoms in the molecular graph molgraph. More...

Detailed Description

MorganNumberingCalculator.

See also

[MOCAN]

Constructor & Destructor Documentation

MorganNumberingCalculator() [1/2]

CDPL::Chem::MorganNumberingCalculator::MorganNumberingCalculator

(

)

Constructs the MorganNumberingCalculator instance.

MorganNumberingCalculator() [2/2]

CDPL::Chem::MorganNumberingCalculator::MorganNumberingCalculator	(	const MolecularGraph &	molgraph,
		Util::STArray &	numbering
	)

Constructs the MorganNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom numbering. The numbers are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).

Member Function Documentation

calculate()

void CDPL::Chem::MorganNumberingCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::STArray &	numbering
	)

Performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom numbering. The numbers are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).

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

• MorganNumberingCalculator.hpp