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Chemical Data Processing Library C++ API - Version 1.1.1
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32 #ifndef CDPL_MOLPROP_XLOGPCALCULATOR_HPP
33 #define CDPL_MOLPROP_XLOGPCALCULATOR_HPP
66 static constexpr std::size_t FEATURE_VECTOR_SIZE = 101;
124 const Chem::Atom& prev_atom, std::size_t curr_dist);
137 #endif // CDPL_MOLPROP_XLOGPCALCULATOR_HPP
XLogPCalculator.
Definition: XLogPCalculator.hpp:60
const Math::DVector & getAtomContributions() const
Returns the contribution of each atom the total obtained by the last calculation.
Atom.
Definition: Atom.hpp:52
Definition of the class CDPL::Chem::SubstructureHistogramCalculator.
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Chem::PatternAtomTyper.
XLogPCalculator(const Chem::MolecularGraph &molgraph)
Constructs the LogSCalculator instance and calculates the of the molecular graph molgraph.
double calculate(const Chem::MolecularGraph &molgraph)
Calculates the of the molecular graph molgraph.
XLogPCalculator()
Constructs the XLogPCalculator instance.
double getResult() const
Returns the result of the last calculation.
PatternAtomTyper.
Definition: PatternAtomTyper.hpp:52
SubstructureHistogramCalculator.
Definition: SubstructureHistogramCalculator.hpp:55
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.
const Math::DVector & getFeatureVector() const
Returns the feature count vector of the last calculation.
Definition of vector data types.