CDPL.Descr.AutoCorrelation2DVectorCalculator Class Reference

AutoCorrelation2DVectorCalculator. More...

Inheritance diagram for CDPL.Descr.AutoCorrelation2DVectorCalculator:

Public Member Functions
None	__init__ ()
	Constructs the AutoCorrelation2DVectorCalculator instance.
None	__init__ (AutoCorrelation2DVectorCalculator calc)
	Initializes a copy of the AutoCorrelation2DVectorCalculator instance calc. More...
None	__init__ (Chem.MolecularGraph molgraph, Math.DVector corr_vec)
	Constructs the AutoCorrelation2DVectorCalculator instance and calculates the autocorrelation vector of the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
AutoCorrelation2DVectorCalculator	assign (AutoCorrelation2DVectorCalculator calc)
	Replaces the current state of self with a copy of the state of the AutoCorrelation2DVectorCalculator instance calc. More...
None	setMaxDistance (int max_dist)
	Allows to specify that maximum bond path length to consider. More...
int	getMaxDistance ()
	Returns the maximum considered bond path length. More...
None	setAtomPairWeightFunction (Chem.DoubleAtom2Functor func)
	Allows to specify a custom atom pair weight function. More...
None	calculate (Chem.MolecularGraph molgraph, Math.DVector corr_vec)
	Calculates the topological autocorrelation vector of the molecular graph molgraph. More...

Properties
	objectID = property(getObjectID)
	maxDistance = property(getMaxDistance, setMaxDistance)

Detailed Description

AutoCorrelation2DVectorCalculator.

See also

[AUCOR, HBMD]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.AutoCorrelation2DVectorCalculator.__init__

(

AutoCorrelation2DVectorCalculator

calc

)

Initializes a copy of the AutoCorrelation2DVectorCalculator instance calc.

Parameters

calc	The AutoCorrelation2DVectorCalculator instance to copy.

__init__() [2/2]

None CDPL.Descr.AutoCorrelation2DVectorCalculator.__init__	(	Chem.MolecularGraph	molgraph,
		Math.DVector	corr_vec
	)

Constructs the AutoCorrelation2DVectorCalculator instance and calculates the autocorrelation vector of the molecular graph molgraph.

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

Parameters

molgraph	The molecular graph for which to calculate the autocorrelation vector.
corr_vec	The calculated autocorrelation vector.

Member Function Documentation

getObjectID()

int CDPL.Descr.AutoCorrelation2DVectorCalculator.getObjectID

(

)

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

Different Python AutoCorrelation2DVectorCalculator 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 AutoCorrelation2DVectorCalculator 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.

assign()

AutoCorrelation2DVectorCalculator CDPL.Descr.AutoCorrelation2DVectorCalculator.assign

(

AutoCorrelation2DVectorCalculator

calc

)

Replaces the current state of self with a copy of the state of the AutoCorrelation2DVectorCalculator instance calc.

Parameters

calc	The AutoCorrelation2DVectorCalculator instance to copy.

Returns

self

setMaxDistance()

None CDPL.Descr.AutoCorrelation2DVectorCalculator.setMaxDistance

(

int

max_dist

)

Allows to specify that maximum bond path length to consider.

Parameters

max_dist

The maximum considered bond path length.

Note

The default value is 0 which signals no path length limit.

getMaxDistance()

int CDPL.Descr.AutoCorrelation2DVectorCalculator.getMaxDistance

(

)

Returns the maximum considered bond path length.

Returns

The maximum considered bond path length.

setAtomPairWeightFunction()

None CDPL.Descr.AutoCorrelation2DVectorCalculator.setAtomPairWeightFunction

(

Chem.DoubleAtom2Functor

func

)

Allows to specify a custom atom pair weight function.

Parameters

func	An AutoCorrelation2DVectorCalculator.AtomPairWeightFunction instance that wraps the target function.

Note

The default atom pair weight function returns the product of the atom types (see namespace Chem.AtomType).

calculate()

None CDPL.Descr.AutoCorrelation2DVectorCalculator.calculate	(	Chem.MolecularGraph	molgraph,
		Math.DVector	corr_vec
	)

Calculates the topological autocorrelation vector of the molecular graph molgraph.

The elements of the calculated vector provide the sum of the weights of all atom pairs with a topological distance equal to the element index. The size of the vector is limited by the topological diameter of the molecular graph or the specified maximum considered bond path length (

See also

setMaxDistance()).

Parameters

molgraph	The molecular graph for which to calculate the autocorrelation vector.
corr_vec	The calculated autocorrelation vector.