MorganNumberingCalculator.
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#include <MorganNumberingCalculator.hpp>
◆ MorganNumberingCalculator() [1/2]
CDPL::Chem::MorganNumberingCalculator::MorganNumberingCalculator |
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Constructs the MorganNumberingCalculator
instance.
◆ MorganNumberingCalculator() [2/2]
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). |
◆ calculate()
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: