CIPPriorityCalculator.
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#include <CIPPriorityCalculator.hpp>
◆ CIPPriorityCalculator() [1/2]
CDPL::Chem::CIPPriorityCalculator::CIPPriorityCalculator |
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Constructs the CIPPriorityCalculator
instance.
◆ CIPPriorityCalculator() [2/2]
Constructs the CIPPriorityCalculator
instance and calculates the topological CIP priorities of the atoms in the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the CIP priorities. |
priorities | An array containing the calculated CIP priorities. The CIP priorities are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the CIP priority of an atom is accessible via its index). |
◆ calculate()
Calculates the topological CIP priorities of the atoms in the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the CIP priorities. |
priorities | An array containing the calculated CIP priorities. The CIP priorities are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the CIP priority of an atom is accessible via its index). |
The documentation for this class was generated from the following file: