Chemical Data Processing Library C++ API - Version 1.1.1
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MolecularComplexityCalculator. More...
#include <MolecularComplexityCalculator.hpp>
Public Member Functions | |
MolecularComplexityCalculator () | |
Constructs the MolecularComplexityCalculator instance. More... | |
MolecularComplexityCalculator (const Chem::MolecularGraph &molgraph) | |
Constructs the MolecularComplexityCalculator instance and calculates the complexity of the molecular graph molgraph. More... | |
double | calculate (const Chem::MolecularGraph &molgraph) |
Calculates the complexity of the molecular graph molgraph. More... | |
double | getResult () const |
Returns the result of the last molecular graph complexity calculation. More... | |
MolecularComplexityCalculator.
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inline |
Constructs the MolecularComplexityCalculator
instance.
CDPL::Descr::MolecularComplexityCalculator::MolecularComplexityCalculator | ( | const Chem::MolecularGraph & | molgraph | ) |
Constructs the MolecularComplexityCalculator
instance and calculates the complexity of the molecular graph molgraph.
The calculated complexity can be retrieved by a call to getResult().
molgraph | The molecular graph for which to calculate the complexity. |
double CDPL::Descr::MolecularComplexityCalculator::calculate | ( | const Chem::MolecularGraph & | molgraph | ) |
Calculates the complexity of the molecular graph molgraph.
molgraph | The molecular graph for which to calculate the complexity. |
double CDPL::Descr::MolecularComplexityCalculator::getResult | ( | ) | const |
Returns the result of the last molecular graph complexity calculation.