KekuleStructureCalculator.
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#include <KekuleStructureCalculator.hpp>
◆ KekuleStructureCalculator() [1/2]
CDPL::Chem::KekuleStructureCalculator::KekuleStructureCalculator |
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Constructs the KekuleStructureCalculator
instance.
◆ KekuleStructureCalculator() [2/2]
Constructs the KekuleStructureCalculator
instance and calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the alternating single/double bond pattern. |
orders | An array containing the assigned bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph. |
◆ calculate()
Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the alternating single/double bond pattern. |
orders | An array containing the assigned bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph. |
The documentation for this class was generated from the following file: