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Chemical Data Processing Library C++ API - Version 1.1.1
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32 #ifndef CDPL_MOLPROP_TPSACALCULATOR_HPP
33 #define CDPL_MOLPROP_TPSACALCULATOR_HPP
96 #endif // CDPL_MOLPROP_TPSACALCULATOR_HPP
TPSACalculator()
Constructs the TPSACalculator instance.
double calculate(const Chem::MolecularGraph &molgraph)
Calculates the TPSA of the molecular graph molgraph.
TPSACalculator.
Definition: TPSACalculator.hpp:56
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Chem::PatternAtomTyper.
double getResult() const
Returns the result of the last TPSA calculation.
PatternAtomTyper.
Definition: PatternAtomTyper.hpp:52
TPSACalculator(const Chem::MolecularGraph &molgraph)
Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph.
The namespace of the Chemical Data Processing Library.
Definition of the preprocessor macro CDPL_MOLPROP_API.
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.