CDPL.Chem.BondDirectionCalculator Class Reference

BondDirectionCalculator. More...

Inheritance diagram for CDPL.Chem.BondDirectionCalculator:

Public Member Functions
None	__init__ ()
	Construcst the BondDirectionCalculator instance.
None	__init__ (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...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	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 ()
	Tells whether the configuration of ring double bonds is also regarded in the performed bond direction calculations. More...
None	setRingSizeLimit (int min_size)
	Sets the minimum ring size that is required for ring double bonds to be considered in the performed bond direction calculations. More...
int	getRingSizeLimit ()
	Returns the minimum ring size that is required for ring double bonds to be considered in the performed bond direction calculations. More...
None	calculate (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...

Properties
	objectID = property(getObjectID)
	ringSizeLimit = property(getRingSizeLimit, setRingSizeLimit)
	incRingBonds = property(ringBondsIncluded, includeRingBonds)

Detailed Description

BondDirectionCalculator.

See also

[SMILES]

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.BondDirectionCalculator.__init__	(	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

getObjectID()

int CDPL.Chem.BondDirectionCalculator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python BondDirectionCalculator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two BondDirectionCalculator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

includeRingBonds()

None 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

(

)

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()

None CDPL.Chem.BondDirectionCalculator.setRingSizeLimit

(

int

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()

int CDPL.Chem.BondDirectionCalculator.getRingSizeLimit

(

)

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()

None CDPL.Chem.BondDirectionCalculator.calculate	(	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).