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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
108 #endif // CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
void setMaxDistance(std::size_t max_dist)
Allows to specify that maximum bond path length to consider.
void setAtomPairWeightFunction(const AtomPairWeightFunction &func)
Allows to specify a custom atom pair weight function.
Mode
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:62
Atom.
Definition: Atom.hpp:52
MoleculeAutoCorr2DDescriptorCalculator()
Constructs the MoleculeAutoCorr2DDescriptorCalculator instance.
void calculate(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
MolecularGraph.
Definition: MolecularGraph.hpp:52
@ SEMI_SPLIT
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:64
MoleculeAutoCorr2DDescriptorCalculator(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
Definition of the class CDPL::Descr::AutoCorrelation2DVectorCalculator.
std::size_t getMaxDistance() const
Returns the maximum considered bond path length.
The namespace of the Chemical Data Processing Library.
MoleculeAutoCorr2DDescriptorCalculator.
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:56
std::function< double(const Chem::Atom &, const Chem::Atom &, unsigned int, unsigned int)> AtomPairWeightFunction
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:59
AutoCorrelation2DVectorCalculator.
Definition: AutoCorrelation2DVectorCalculator.hpp:58
Definition of the preprocessor macro CDPL_DESCR_API.
#define CDPL_DESCR_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of vector data types.