CDPL::Chem::BondDirectionCalculator Class Reference

BondDirectionCalculator. More...

#include <BondDirectionCalculator.hpp>

Public Member Functions
	BondDirectionCalculator ()
	Construcst the BondDirectionCalculator instance. More...
	BondDirectionCalculator (const MolecularGraph &molgraph, Util::UIArray &dirs)
	Constructs the BondDirectionCalculator instance and calculates direction flags for a minimum set of directional bonds that unambiguously define the configuration of double bonds in the molecular graph molgraph. More...
void	includeRingBonds (bool include)
	Allows to specify whether or not the configuration of ring double bonds shall also be regarded in the performed bond direction calculations. More...
bool	ringBondsIncluded () const
	Tells whether the configuration of ring double bonds is also regarded in the performed bond direction calculations. More...
void	setRingSizeLimit (std::size_t min_size)
	Sets the minimum ring size that is required for ring double bonds to be considered in the performed bond direction calculations. More...
std::size_t	getRingSizeLimit () const
	Returns the minimum ring size that is required for ring double bonds to be considered in the performed bond direction calculations. More...
void	calculate (const MolecularGraph &molgraph, Util::UIArray &dirs)
	Calculates direction flags for a minimum set of directional bonds that unambiguously define the configuration of double bonds in the molecular graph molgraph. More...

Detailed Description

BondDirectionCalculator.

See also

[SMILES]

Constructor & Destructor Documentation

BondDirectionCalculator() [1/2]

CDPL::Chem::BondDirectionCalculator::BondDirectionCalculator

(

)

Construcst the BondDirectionCalculator instance.

BondDirectionCalculator() [2/2]

CDPL::Chem::BondDirectionCalculator::BondDirectionCalculator	(	const MolecularGraph &	molgraph,
		Util::UIArray &	dirs
	)

Constructs the BondDirectionCalculator instance and calculates direction flags for a minimum set of directional bonds that unambiguously define the configuration of double bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the bond direction flags.
dirs	An array containing the calculated bond direction flags (possible values are defined as constants in namespace Chem::BondDirection). The directions are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the direction flag of a bond is accessible via its index).

Member Function Documentation

includeRingBonds()

void CDPL::Chem::BondDirectionCalculator::includeRingBonds

(

bool

include

)

Allows to specify whether or not the configuration of ring double bonds shall also be regarded in the performed bond direction calculations.

Parameters

include

If true, ring double bond geometries will be taken into consideration and get ignored otherwise.

Note

By default, the configuration of ring double bonds is taken into consideration.

See also

setRingSizeLimit()

ringBondsIncluded()

bool CDPL::Chem::BondDirectionCalculator::ringBondsIncluded

(

)

const

Tells whether the configuration of ring double bonds is also regarded in the performed bond direction calculations.

Returns

true if ring double bond geometries are taken into consideration, and false otherwise.

See also

setRingSizeLimit()

setRingSizeLimit()

void CDPL::Chem::BondDirectionCalculator::setRingSizeLimit

(

std::size_t

min_size

)

Sets the minimum ring size that is required for ring double bonds to be considered in the performed bond direction calculations.

Parameters

min_size

The minimum required ring size.

Note

The default minimum ring size is set to 8. This settings is only effective when the general inclusion of ring double bonds is not disabled (see includeRingBonds()).

getRingSizeLimit()

std::size_t CDPL::Chem::BondDirectionCalculator::getRingSizeLimit

(

)

const

Returns the minimum ring size that is required for ring double bonds to be considered in the performed bond direction calculations.

Returns

The minimum required ring size.

calculate()

void CDPL::Chem::BondDirectionCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::UIArray &	dirs
	)

Calculates direction flags for a minimum set of directional bonds that unambiguously define the configuration of double bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the bond direction flags.
dirs	An array containing the calculated bond direction flags (possible values are defined as constants in namespace Chem::BondDirection). The directions are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the direction flag of a bond is accessible via its index).

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

• BondDirectionCalculator.hpp