CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator Class Reference

MoleculeAutoCorr3DDescriptorCalculator. More...

Inheritance diagram for CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator:

Public Member Functions
None	__init__ ()
	Constructs the MoleculeAutoCorr3DDescriptorCalculator instance.
None	__init__ (MoleculeAutoCorr3DDescriptorCalculator calc)
	Initializes a copy of the MoleculeAutoCorr3DDescriptorCalculator instance calc. More...
None	__init__ (Chem.AtomContainer cntnr, Math.DVector descr)
	Initializes the MoleculeAutoCorr3DDescriptorCalculator instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
MoleculeAutoCorr3DDescriptorCalculator	assign (MoleculeAutoCorr3DDescriptorCalculator calc)
	Replaces the current state of self with a copy of the state of the MoleculeAutoCorr3DDescriptorCalculator instance calc. More...
None	setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func)
	Allows to specify the atom coordinates function. More...
None	setAtomPairWeightFunction (Chem.DoubleAtom2UIntFunctor func)
	Allows to specify a custom atom pair weight function. More...
None	setNumSteps (int num_steps)
	Sets the number of desired radius incrementation steps. More...
int	getNumSteps ()
	Returns the number of performed radius incrementation steps. More...
None	setRadiusIncrement (float radius_inc)
	Sets the radius step size between successive descriptor vector elements. More...
float	getRadiusIncrement ()
	Returns the radius step size between successive AutoCorr3D code elements. More...
None	setStartRadius (float start_radius)
	Sets the starting value of the radius. More...
float	getStartRadius ()
	Returns the starting value of the radius. More...
None	calculate (Chem.AtomContainer cntnr, Math.DVector descr)

Properties
	objectID = property(getObjectID)
	startRadius = property(getStartRadius, setStartRadius)
	radiusIncrement = property(getRadiusIncrement, setRadiusIncrement)
	numSteps = property(getNumSteps, setNumSteps)

Detailed Description

MoleculeAutoCorr3DDescriptorCalculator.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.__init__

(

MoleculeAutoCorr3DDescriptorCalculator

calc

)

Initializes a copy of the MoleculeAutoCorr3DDescriptorCalculator instance calc.

Parameters

calc	The MoleculeAutoCorr3DDescriptorCalculator instance to copy.

__init__() [2/2]

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.__init__	(	Chem.AtomContainer	cntnr,
		Math.DVector	descr
	)

Initializes the MoleculeAutoCorr3DDescriptorCalculator instance.

Parameters

cntnr
descr

Member Function Documentation

getObjectID()

int CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getObjectID

(

)

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

Different Python MoleculeAutoCorr3DDescriptorCalculator 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 MoleculeAutoCorr3DDescriptorCalculator 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()

MoleculeAutoCorr3DDescriptorCalculator CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.assign

(

MoleculeAutoCorr3DDescriptorCalculator

calc

)

Replaces the current state of self with a copy of the state of the MoleculeAutoCorr3DDescriptorCalculator instance calc.

Parameters

calc	The MoleculeAutoCorr3DDescriptorCalculator instance to copy.

Returns

self

setAtom3DCoordinatesFunction()

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setAtom3DCoordinatesFunction

(

Chem.Atom3DCoordinatesFunction

func

)

Allows to specify the atom coordinates function.

Parameters

func	A Atom3DCoordinatesFunction instance that wraps the target function.

Note

The coordinates function must be specified before calling calculate(), otherwise a zero distance for each atom pair will be used for the calculation.

setAtomPairWeightFunction()

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setAtomPairWeightFunction

(

Chem.DoubleAtom2UIntFunctor

func

)

Allows to specify a custom atom pair weight function.

Parameters

func	A AtomPairWeightFunction instance that wraps the target function.

setNumSteps()

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setNumSteps

(

int

num_steps

)

Sets the number of desired radius incrementation steps.

The number of performed radius incrementation steps defines the size of the calculated descriptor vector which is equal to the number of steps.

Parameters

num_steps

The number of radius incrementation steps.

Note

The default number of steps is 99.

getNumSteps()

int CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getNumSteps

(

)

Returns the number of performed radius incrementation steps.

Returns

The number of performed radius incrementation steps.

setRadiusIncrement()

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setRadiusIncrement

(

float

radius_inc

)

Sets the radius step size between successive descriptor vector elements.

Parameters

radius_inc

The radius step size.

Note

The default radius step size is 0.1Å.

getRadiusIncrement()

float CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getRadiusIncrement

(

)

Returns the radius step size between successive AutoCorr3D code elements.

Returns

The applied radius step size.

setStartRadius()

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.setStartRadius

(

float

start_radius

)

Sets the starting value of the radius.

Parameters

start_radius

The starting value of the radius.

Note

The default starting radius is 0.0Å.

getStartRadius()

float CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.getStartRadius

(

)

Returns the starting value of the radius.

Returns

The current radius starting value.

calculate()

None CDPL.Descr.MoleculeAutoCorr3DDescriptorCalculator.calculate	(	Chem.AtomContainer	cntnr,
		Math.DVector	descr
	)

Parameters

cntnr
descr