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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_DESCR_BURDENMATRIXGENERATOR_HPP
30 #define CDPL_DESCR_BURDENMATRIXGENERATOR_HPP
106 #endif // CDPL_DESCR_BURDENMATRIXGENERATOR_HPP
void setAtomWeightFunction(const AtomWeightFunction &func)
Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix.
BurdenMatrixGenerator.
Definition: BurdenMatrixGenerator.hpp:56
BurdenMatrixGenerator(const Chem::MolecularGraph &molgraph, Math::DMatrix &mtx)
Constructs the BCUTDescriptorGenerator instance and generates the Burden matrix of the molecular grap...
void generate(const Chem::MolecularGraph &molgraph, Math::DMatrix &mtx)
Generates the Burden matrix of the molecular graph molgraph.
Atom.
Definition: Atom.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
BurdenMatrixGenerator()
Constructs the BurdenMatrixGenerator instance.
The namespace of the Chemical Data Processing Library.
Definition of matrix data types.
std::function< double(const Chem::Atom &)> AtomWeightFunction
Type of the generic functor class used to store user-defined atom weight functions.
Definition: BurdenMatrixGenerator.hpp:66
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.