Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Member Functions | List of all members
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
molgraphThe molecular graph for which to perform the canonical numbering.
numberingAn 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
molgraphThe molecular graph for which to perform the canonical numbering.
numberingAn 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: