|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
113 #endif // CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
BCUTDescriptorCalculator()
Constructs the BCUTDescriptorCalculator instance.
Definition: BCUTDescriptorCalculator.hpp:65
BurdenMatrixGenerator.
Definition: BurdenMatrixGenerator.hpp:56
BCUTDescriptorCalculator(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
Constructs the BCUTDescriptorCalculator instance and calculates the BCUT descriptor of the molecular ...
void calculate(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
Calculates the BCUT descriptor of the molecular graph molgraph.
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::Descr::BurdenMatrixGenerator.
BurdenMatrixGenerator::AtomWeightFunction AtomWeightFunction
Type of the generic functor class used to store user-defined atom weight functions for the initializa...
Definition: BCUTDescriptorCalculator.hpp:60
BCUTDescriptorCalculator.
Definition: BCUTDescriptorCalculator.hpp:49
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.
Definition of vector data types.
void setAtomWeightFunction(const AtomWeightFunction &func)
Allows to specify a custom atom weight function for the initialization of the underlying Burden matri...