CDPL.Descr.BCUTDescriptorCalculator Class Reference

Calculation of the BCUT (Burden-CAS-University-of-Texas) descriptor of a molecular graph. More...

Inheritance diagram for CDPL.Descr.BCUTDescriptorCalculator:

Public Member Functions
None	__init__ ()
	Constructs the BCUTDescriptorCalculator instance.
None	__init__ (Chem.MolecularGraph molgraph, Math.DVector descr)
	Constructs the BCUTDescriptorCalculator instance and calculates the BCUT descriptor 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 initialization of the underlying Burden matrix [BURMA]. More...
None	calculate (Chem.MolecularGraph molgraph, Math.DVector descr)
	Calculates the BCUT descriptor of the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Calculation of the BCUT (Burden-CAS-University-of-Texas) descriptor of a molecular graph.

The descriptor is computed from the eigenvalues of an underlying Burden matrix (see Descr.BurdenMatrixGenerator) and returned in ascending order. A user-defined atom weight function can be installed via setAtomWeightFunction() to customize the diagonal elements of the Burden matrix prior to the eigenvalue decomposition.

See also

[BCUT]

Constructor & Destructor Documentation

__init__()

None CDPL.Descr.BCUTDescriptorCalculator.__init__	(	Chem.MolecularGraph	molgraph,
		Math.DVector	descr
	)

Constructs the BCUTDescriptorCalculator instance and calculates the BCUT descriptor of the molecular graph molgraph.

The calculated descriptor can be retrieved by a call to getResult().

Parameters

molgraph	The molecular graph for which to calculate the BCUT descriptor.
descr	The calculated BCUT descriptor.

Member Function Documentation

getObjectID()

int CDPL.Descr.BCUTDescriptorCalculator.getObjectID

(

)

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

Different Python BCUTDescriptorCalculator 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 BCUTDescriptorCalculator 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.BCUTDescriptorCalculator.setAtomWeightFunction

(

ForceField.MMFF94AtomChargeFunction

func

)

Allows to specify a custom atom weight function for the initialization of the underlying Burden matrix [BURMA].

Parameters

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

See also

Descr.BurdenMatrixGenerator.setAtomWeightFunction()

calculate()

None CDPL.Descr.BCUTDescriptorCalculator.calculate	(	Chem.MolecularGraph	molgraph,
		Math.DVector	descr
	)

Calculates the BCUT descriptor of the molecular graph molgraph.

The calculated BCUT descriptor is a vector that contains the calculated eigenvalues of the underlying Burden matrix [BURMA]. The elements of the vector are sorted in ascending order. Note that explicit hydrogen atoms are included in the calculation of the BCUT descriptor. In order to calculate the descriptor for a hydrogen depleted molecular graph, any hydrogen atoms have to be removed from the molecular graph before the calculation is performed.

Parameters

molgraph	The molecular graph for which to calculate the BCUT descriptor.
descr	The calculated BCUT descriptor.