Assigns an alternating single/double bond pattern (Kekulé structure) to undefined bonds of a molecular graph. 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 undefined bonds of a molecular graph.

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.

The perceived orders are stored in the same sequence as the bonds appear in the bond list of the molecular graph so that the order of a particular bond is accessible via its index.

Parameters

molgraph	The molecular graph for which to calculate the alternating single/double bond pattern.
orders	An array containing the assigned bond orders.

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.