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

typedef BurdenMatrixGenerator::AtomWeightFunction CDPL::Descr::BCUTDescriptorCalculator::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

molgraph	The molecular graph for which to calculate the BCUT descriptor.
descr	The 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

func	A 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

molgraph	The molecular graph for which to calculate the BCUT descriptor.
descr	The calculated BCUT descriptor.

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

• BCUTDescriptorCalculator.hpp