Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Descr::BCUTDescriptorCalculator Class Reference

BCUTDescriptorCalculator. More...

#include <BCUTDescriptorCalculator.hpp>

Public Types

typedef BurdenMatrixGenerator::AtomWeightFunction AtomWeightFunction
 Type of the generic functor class used to store user-defined atom weight functions for the initialization of the underlying Burden matrix [BURMA]. More...
 

Public Member Functions

 BCUTDescriptorCalculator ()
 Constructs the BCUTDescriptorCalculator instance. More...
 
 BCUTDescriptorCalculator (const Chem::MolecularGraph &molgraph, Math::DVector &descr)
 Constructs the BCUTDescriptorCalculator instance and calculates the BCUT descriptor of the molecular graph molgraph. More...
 
void setAtomWeightFunction (const AtomWeightFunction &func)
 Allows to specify a custom atom weight function for the initialization of the underlying Burden matrix [BURMA]. More...
 
void calculate (const Chem::MolecularGraph &molgraph, Math::DVector &descr)
 Calculates the BCUT descriptor of the molecular graph molgraph. More...
 

Detailed Description

BCUTDescriptorCalculator.

See also
[BCUT]

Member Typedef Documentation

◆ AtomWeightFunction

Type of the generic functor class used to store user-defined atom weight functions for the initialization of the underlying Burden matrix [BURMA].

An atom weight function (or function object) is required to take the atom (as a const reference to Chem::Atom) as argument and return the weight of the atom as a floating-point value of type double.

Constructor & Destructor Documentation

◆ BCUTDescriptorCalculator() [1/2]

CDPL::Descr::BCUTDescriptorCalculator::BCUTDescriptorCalculator ( )
inline

Constructs the BCUTDescriptorCalculator instance.

◆ BCUTDescriptorCalculator() [2/2]

CDPL::Descr::BCUTDescriptorCalculator::BCUTDescriptorCalculator ( const Chem::MolecularGraph molgraph,
Math::DVector descr 
)

Constructs the BCUTDescriptorCalculator instance and calculates the BCUT descriptor of the molecular graph molgraph.

The calculated descriptor can be retrieved by a call to getResult().

Parameters
molgraphThe molecular graph for which to calculate the BCUT descriptor.
descrThe calculated BCUT descriptor.

Member Function Documentation

◆ setAtomWeightFunction()

void CDPL::Descr::BCUTDescriptorCalculator::setAtomWeightFunction ( const AtomWeightFunction func)

Allows to specify a custom atom weight function for the initialization of the underlying Burden matrix [BURMA].

Parameters
funcA BCUTDescriptorCalculator::AtomWeightFunction instance that wraps the target function.
See also
Descr::BurdenMatrixGenerator::setAtomWeightFunction()

◆ calculate()

void CDPL::Descr::BCUTDescriptorCalculator::calculate ( const Chem::MolecularGraph molgraph,
Math::DVector descr 
)

Calculates the BCUT descriptor of the molecular graph molgraph.

The calculated BCUT descriptor is a vector that contains the calculated eigenvalues of the underlying Burden matrix [BURMA]. The elements of the vector are sorted in ascending order. Note that explicit hydrogen atoms are included in the calculation of the BCUT descriptor. In order to calculate the descriptor for a hydrogen depleted molecular graph, any hydrogen atoms have to be removed from the molecular graph before the calculation is performed.

Parameters
molgraphThe molecular graph for which to calculate the BCUT descriptor.
descrThe calculated BCUT descriptor.

The documentation for this class was generated from the following file: