CDPL.Chem.KekuleStructureCalculator Class Reference

Assigns an alternating single/double bond pattern (Kekulé structure) to the previously undefined bonds of a molecular graph (typically used to convert aromatic-bond annotations into explicit single/double bonds). More...

Inheritance diagram for CDPL.Chem.KekuleStructureCalculator:

Public Member Functions
None	__init__ ()
	Constructs the KekuleStructureCalculator instance.
None	__init__ (MolecularGraph molgraph, Util.STArray orders)
	Constructs the KekuleStructureCalculator instance and calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	calculate (MolecularGraph molgraph, Util.STArray orders)
	Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Assigns an alternating single/double bond pattern (Kekulé structure) to the previously undefined bonds of a molecular graph (typically used to convert aromatic-bond annotations into explicit single/double bonds).

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.KekuleStructureCalculator.__init__	(	MolecularGraph	molgraph,
		Util.STArray	orders
	)

Constructs the KekuleStructureCalculator instance and calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the alternating single/double bond pattern.
orders	An array containing the assigned bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.

Member Function Documentation

getObjectID()

int CDPL.Chem.KekuleStructureCalculator.getObjectID

(

)

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

Different Python KekuleStructureCalculator 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 KekuleStructureCalculator 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.

calculate()

None CDPL.Chem.KekuleStructureCalculator.calculate	(	MolecularGraph	molgraph,
		Util.STArray	orders
	)

Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the alternating single/double bond pattern.
orders	An array containing the assigned bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.