CDPL::Chem::MorganNumberingCalculator Class Reference

Computes canonical atom numberings for molecular graphs using Morgan's algorithm. 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...
	MorganNumberingCalculator (const MorganNumberingCalculator &)=delete
MorganNumberingCalculator &	operator= (const MorganNumberingCalculator &)=delete
void	calculate (const MolecularGraph &molgraph, Util::STArray &numbering)
	Performs a canonical numbering of the atoms in the molecular graph molgraph. More...

Detailed Description

Computes canonical atom numberings for molecular graphs using Morgan's algorithm.

See also

[MOCAN]

Constructor & Destructor Documentation

MorganNumberingCalculator() [1/3]

CDPL::Chem::MorganNumberingCalculator::MorganNumberingCalculator

(

)

Constructs the MorganNumberingCalculator instance.

MorganNumberingCalculator() [2/3]

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.

The generated atom labels are stored in the same order as the atoms appear in the atom list of the molecular graph so that the label of an atom is accessible via its index.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom numbering.

MorganNumberingCalculator() [3/3]

CDPL::Chem::MorganNumberingCalculator::MorganNumberingCalculator ( const MorganNumberingCalculator &  )

delete

Member Function Documentation

operator=()

MorganNumberingCalculator& CDPL::Chem::MorganNumberingCalculator::operator= ( const MorganNumberingCalculator &  )

delete

calculate()

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

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

The generated atom labels are stored in the same order as the atoms appear in the atom list of the molecular graph so that the label of an atom is accessible via its index.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom labels.

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

• MorganNumberingCalculator.hpp