CDPL::Chem::MorganNumberingCalculator Class Reference

Computes a canonical atom numbering of a molecular graph using a modified Morgan 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 a canonical atom numbering of a molecular graph using a modified Morgan algorithm.

The result is an array of canonical atom indices in the same order as the molecular graph's atom list, so the canonical number of an atom is accessible via its index. Symmetry classes are broken by additional invariants (atomic symbol, formal charge, isotope, bond multiplicity).

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.

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).

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.

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).

---

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

• MorganNumberingCalculator.hpp