CDPL.Chem.MorganNumberingCalculator Class Reference

Computes canonical atom numberings for molecular graphs using Morgan's 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 canonical atom numberings for molecular graphs using Morgan's algorithm.

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.

The generated atom labels are stored in the same order as the atoms appear in the atom list of the molecular graph so that the label of an atom is accessible via its index.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom numbering.

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.

The generated atom labels are stored in the same order as the atoms appear in the atom list of the molecular graph so that the label of an atom is accessible via its index.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom labels.