CDPL.Descr.BurdenMatrixGenerator Class Reference

Calculation of the Burden matrix of a molecular graph. More...

Inheritance diagram for CDPL.Descr.BurdenMatrixGenerator:

Public Member Functions
None	__init__ ()
	Constructs the BurdenMatrixGenerator instance.
None	__init__ (Chem.MolecularGraph molgraph, Math.DMatrix mtx)
	Constructs the BurdenMatrixGenerator instance and generates the Burden matrix of the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setAtomWeightFunction (ForceField.MMFF94AtomChargeFunction func)
	Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix. More...
None	generate (Chem.MolecularGraph molgraph, Math.DMatrix mtx)
	Generates the Burden matrix of the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Calculation of the Burden matrix of a molecular graph.

The Burden matrix is a square matrix of dimension N × N, where N is the number of atoms of the molecular graph. The diagonal elements default to the atom type but can be replaced via a user-supplied atom weight function (see setAtomWeightFunction()). The off-diagonal elements encode the bond orders of the connecting bonds.

See also

[BURMA]

Constructor & Destructor Documentation

__init__()

None CDPL.Descr.BurdenMatrixGenerator.__init__	(	Chem.MolecularGraph	molgraph,
		Math.DMatrix	mtx
	)

Constructs the BurdenMatrixGenerator instance and generates the Burden matrix of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the Burden matrix.
mtx	The generated Burden matrix of the specified molecular graph.

Member Function Documentation

getObjectID()

int CDPL.Descr.BurdenMatrixGenerator.getObjectID

(

)

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

Different Python BurdenMatrixGenerator 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 BurdenMatrixGenerator 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.

setAtomWeightFunction()

None CDPL.Descr.BurdenMatrixGenerator.setAtomWeightFunction

(

ForceField.MMFF94AtomChargeFunction

func

)

Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix.

Parameters

func	A BurdenMatrixGenerator.AtomWeightFunction instance that wraps the target function.

Note

By default, the diagonal elements of the Burden matrix are atom types (see namespace Chem.AtomType).

generate()

None CDPL.Descr.BurdenMatrixGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Math.DMatrix	mtx
	)

Generates the Burden matrix of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the Burden matrix.
mtx	The generated Burden matrix of the specified molecular graph.