Inheritance diagram for CDPL.Chem.Atom2DCoordinatesCalculator:

Public Member Functions
None	__init__ ()
	Constructs the `Atom2DCoordinatesCalculator` instance.

None	__init__ (MolecularGraph molgraph, Math.Vector2DArray coords)
	Constructs the `Atom2DCoordinatesCalculator` instance and calculates 2D-coordinates for the atoms of the molecular graph molgraph. More...

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

None	calculate (MolecularGraph molgraph, Math.Vector2DArray coords)
	Calculates 2D-coordinates for the atoms of the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Atom2DCoordinatesCalculator.

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.Atom2DCoordinatesCalculator.__init__	(	MolecularGraph	molgraph,
		Math.Vector2DArray	coords
	)

Constructs the Atom2DCoordinatesCalculator instance and calculates 2D-coordinates for the atoms of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate 2D-coordinates.
coords	An array containing the calculated 2D-coordinates. The coordinates are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the coordinates of an atom are accessible via its index).

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.Atom2DCoordinatesCalculator.getObjectID ( )

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

Different Python Atom2DCoordinatesCalculator 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 Atom2DCoordinatesCalculator 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.Atom2DCoordinatesCalculator.calculate	(	MolecularGraph	molgraph,
		Math.Vector2DArray	coords
	)

Calculates 2D-coordinates for the atoms of the molecular graph molgraph.