CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator Class Reference

MoleculeAutoCorr2DDescriptorCalculator. More...

Inheritance diagram for CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator:

Classes
class	Mode

Public Member Functions
None	__init__ ()
	Constructs the MoleculeAutoCorr2DDescriptorCalculator instance.
None	__init__ (MoleculeAutoCorr2DDescriptorCalculator calc)
	Initializes a copy of the MoleculeAutoCorr2DDescriptorCalculator instance calc. More...
None	__init__ (Chem.MolecularGraph molgraph, Math.DVector corr_vec)
	Initializes the MoleculeAutoCorr2DDescriptorCalculator instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
MoleculeAutoCorr2DDescriptorCalculator	assign (MoleculeAutoCorr2DDescriptorCalculator calc)
	Replaces the current state of self with a copy of the state of the MoleculeAutoCorr2DDescriptorCalculator 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	setMode (Mode max_dist)
Mode	getMode ()
None	setAtomPairWeightFunction (Chem.DoubleAtom2UInt2Functor func)
	Allows to specify a custom atom pair weight function. More...
None	calculate (Chem.MolecularGraph molgraph, Math.DVector corr_vec)

Properties
	objectID = property(getObjectID)
	maxDistance = property(getMaxDistance, setMaxDistance)
	mode = property(getMode, setMode)

Detailed Description

MoleculeAutoCorr2DDescriptorCalculator.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.__init__

(

MoleculeAutoCorr2DDescriptorCalculator

calc

)

Initializes a copy of the MoleculeAutoCorr2DDescriptorCalculator instance calc.

Parameters

calc	The MoleculeAutoCorr2DDescriptorCalculator instance to copy.

__init__() [2/2]

None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.__init__	(	Chem.MolecularGraph	molgraph,
		Math.DVector	corr_vec
	)

Initializes the MoleculeAutoCorr2DDescriptorCalculator instance.

Parameters

molgraph
corr_vec

Member Function Documentation

getObjectID()

int CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.getObjectID

(

)

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

Different Python MoleculeAutoCorr2DDescriptorCalculator 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 MoleculeAutoCorr2DDescriptorCalculator 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()

MoleculeAutoCorr2DDescriptorCalculator CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.assign

(

MoleculeAutoCorr2DDescriptorCalculator

calc

)

Replaces the current state of self with a copy of the state of the MoleculeAutoCorr2DDescriptorCalculator instance calc.

Parameters

calc	The MoleculeAutoCorr2DDescriptorCalculator instance to copy.

Returns

self

setMaxDistance()

None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.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 15.

getMaxDistance()

int CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.getMaxDistance

(

)

Returns the maximum considered bond path length.

Returns

The maximum considered bond path length.

setMode()

None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.setMode

(

Mode

max_dist

)

Parameters

max_dist

getMode()

Mode CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.getMode

(

)

Returns

setAtomPairWeightFunction()

None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.setAtomPairWeightFunction

(

Chem.DoubleAtom2UInt2Functor

func

)

Allows to specify a custom atom pair weight function.

Parameters

func	A AtomPairWeightFunction instance that wraps the target function.

calculate()

None CDPL.Descr.MoleculeAutoCorr2DDescriptorCalculator.calculate	(	Chem.MolecularGraph	molgraph,
		Math.DVector	corr_vec
	)

Parameters

molgraph
corr_vec