MoleculeAutoCorr2DDescriptorCalculator. More...

#include <MoleculeAutoCorr2DDescriptorCalculator.hpp>

Public Types
enum	Mode { SEMI_SPLIT, FULL_SPLIT }

typedef std::function< double(const Chem::Atom &, const Chem::Atom &, unsigned int, unsigned int)>	AtomPairWeightFunction

Public Member Functions
	MoleculeAutoCorr2DDescriptorCalculator ()
	Constructs the `MoleculeAutoCorr2DDescriptorCalculator` instance. More...

	MoleculeAutoCorr2DDescriptorCalculator (const Chem::MolecularGraph &molgraph, Math::DVector &descr)

void	setMaxDistance (std::size_t max_dist)
	Allows to specify that maximum bond path length to consider. More...

std::size_t	getMaxDistance () const
	Returns the maximum considered bond path length. More...

void	setAtomPairWeightFunction (const AtomPairWeightFunction &func)
	Allows to specify a custom atom pair weight function. More...

void	setMode (Mode mode)

Mode	getMode () const

void	calculate (const Chem::MolecularGraph &molgraph, Math::DVector &descr)

Detailed Description

MoleculeAutoCorr2DDescriptorCalculator.

Member Typedef Documentation

◆ AtomPairWeightFunction

typedef std::function<double(const Chem::Atom&, const Chem::Atom&, unsigned int, unsigned int)> CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::AtomPairWeightFunction

Member Enumeration Documentation

◆ Mode

enum CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::Mode

Enumerator
SEMI_SPLIT
FULL_SPLIT

Constructor & Destructor Documentation

◆ MoleculeAutoCorr2DDescriptorCalculator() [1/2]

CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::MoleculeAutoCorr2DDescriptorCalculator ( )

Constructs the MoleculeAutoCorr2DDescriptorCalculator instance.

◆ MoleculeAutoCorr2DDescriptorCalculator() [2/2]

CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::MoleculeAutoCorr2DDescriptorCalculator	(	const Chem::MolecularGraph &	molgraph,
		Math::DVector &	descr
	)

Member Function Documentation

◆ setMaxDistance()

void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setMaxDistance ( std::size_t max_dist )

Allows to specify that maximum bond path length to consider.

Parameters

max_dist The maximum considered bond path length.

Note: The default value is 15.

◆ getMaxDistance()

std::size_t CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::getMaxDistance ( ) const

Returns the maximum considered bond path length.

Returns: The maximum considered bond path length.

◆ setAtomPairWeightFunction()

void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setAtomPairWeightFunction ( const AtomPairWeightFunction & func )

Allows to specify a custom atom pair weight function.

Parameters

func	A AtomPairWeightFunction instance that wraps the target function.

◆ setMode()

void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setMode ( Mode mode )

◆ getMode()

Mode CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::getMode ( ) const

◆ calculate()

void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::calculate	(	const Chem::MolecularGraph &	molgraph,
		Math::DVector &	descr
	)

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

MoleculeAutoCorr2DDescriptorCalculator.hpp

Public Types

Public Member Functions