Computes a topological approximation of CIP (Cahn-Ingold-Prelog) priorities for the atoms of a molecular graph. More...

Inheritance diagram for CDPL.Chem.CIPPriorityCalculator:

Public Member Functions
None	__init__ ()
	Constructs the `CIPPriorityCalculator` instance.

None	__init__ (MolecularGraph molgraph, Util.STArray priorities)
	Constructs the `CIPPriorityCalculator` instance and calculates the topological CIP priorities of the atoms in 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 priorities)
	Calculates the topological CIP priorities of the atoms in the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Computes a topological approximation of CIP (Cahn-Ingold-Prelog) priorities for the atoms of a molecular graph.

The calculator performs an iterative refinement of per-atom priority labels that follows the topological subset of the CIP rules (atomic number, then constitutional environment); it does not resolve full stereochemical CIP rank but provides a robust input ordering for downstream stereodescriptor assignment.

See also: [TCIP]

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.CIPPriorityCalculator.__init__	(	MolecularGraph	molgraph,
		Util.STArray	priorities
	)

Constructs the CIPPriorityCalculator instance and calculates the topological CIP priorities of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the CIP priorities.
priorities	An array containing the calculated CIP priorities. The CIP priorities are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the CIP priority of an atom is accessible via its index).

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.CIPPriorityCalculator.getObjectID ( )

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

Different Python CIPPriorityCalculator 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 CIPPriorityCalculator 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.CIPPriorityCalculator.calculate	(	MolecularGraph	molgraph,
		Util.STArray	priorities
	)

Calculates the topological CIP priorities of the atoms in the molecular graph molgraph.