CDPL.Chem.BondStereoFlagCalculator Class Reference

Calculator that derives 2D wedge/hash bond stereo flags from atom 2D coordinates and stereochemical descriptors of a molecular graph. More...

Inheritance diagram for CDPL.Chem.BondStereoFlagCalculator:

Public Member Functions
None	__init__ ()
	Constructs the BondStereoFlagCalculator instance.
None	__init__ (MolecularGraph molgraph, Util.UIArray flags)
	Constructs the BondStereoFlagCalculator instance and calculates the 2D stereo flags of the bonds in the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setAtom2DCoordinatesFunction (Vector2DAtomFunctor func)
	Specifies a function for the retrieval of atom 2D-coordinates. More...
Vector2DAtomFunctor	getAtom2DCoordinatesFunction ()
	Returns the function that was registered for the retrieval of atom 2D-coordinates. More...
None	calculate (MolecularGraph molgraph, Util.UIArray flags)
	Calculates the 2D stereo flags of the bonds in the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Calculator that derives 2D wedge/hash bond stereo flags from atom 2D coordinates and stereochemical descriptors of a molecular graph.

The result is an array of stereo flag values (see namespace Chem.BondStereoFlag) indexed by the bond index in the molecular graph. The atom 2D-coordinates accessor function can be customized via setAtom2DCoordinatesFunction().

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.BondStereoFlagCalculator.__init__	(	MolecularGraph	molgraph,
		Util.UIArray	flags
	)

Constructs the BondStereoFlagCalculator instance and calculates the 2D stereo flags of the bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the stereo flags.
flags	An array containing the calculated stereo flags (possible values are defined as constants in namespace Chem.BondStereoFlag). The stereo flags are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the 2D stereo flag of a bond is accessible via its index).

Member Function Documentation

getObjectID()

int CDPL.Chem.BondStereoFlagCalculator.getObjectID

(

)

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

Different Python BondStereoFlagCalculator 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 BondStereoFlagCalculator 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.

setAtom2DCoordinatesFunction()

None CDPL.Chem.BondStereoFlagCalculator.setAtom2DCoordinatesFunction

(

Vector2DAtomFunctor

func

)

Specifies a function for the retrieval of atom 2D-coordinates.

Parameters

func	The atom 2D-coordinates function.

getAtom2DCoordinatesFunction()

Vector2DAtomFunctor CDPL.Chem.BondStereoFlagCalculator.getAtom2DCoordinatesFunction

(

)

Returns the function that was registered for the retrieval of atom 2D-coordinates.

Returns

The registered atom 2D-coordinates function.

calculate()

None CDPL.Chem.BondStereoFlagCalculator.calculate	(	MolecularGraph	molgraph,
		Util.UIArray	flags
	)

Calculates the 2D stereo flags of the bonds in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the stereo flags.
flags	An array containing the calculated stereo flags (possible values are defined as constants in namespace Chem.BondStereoFlag). The stereo flags are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the 2D stereo flag of a bond is accessible via its index).