Computes a canonical atom numbering of a molecular graph using a modified Morgan algorithm. More...

Inheritance diagram for CDPL.Chem.MorganNumberingCalculator:

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

None	__init__ (MolecularGraph molgraph, Util.STArray numbering)
	Constructs the `MorganNumberingCalculator` instance and performs a canonical numbering 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 numbering)
	Performs a canonical numbering of the atoms in the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Computes a canonical atom numbering of a molecular graph using a modified Morgan algorithm.

The result is an array of canonical atom indices in the same order as the molecular graph's atom list, so the canonical number of an atom is accessible via its index. Symmetry classes are broken by additional invariants (atomic symbol, formal charge, isotope, bond multiplicity).

See also: [MOCAN]

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.MorganNumberingCalculator.__init__	(	MolecularGraph	molgraph,
		Util.STArray	numbering
	)

Constructs the MorganNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom numbering. The numbers are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.MorganNumberingCalculator.getObjectID ( )

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

Different Python MorganNumberingCalculator 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 MorganNumberingCalculator 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.MorganNumberingCalculator.calculate	(	MolecularGraph	molgraph,
		Util.STArray	numbering
	)

Performs a canonical numbering of the atoms in the molecular graph molgraph.