MoleculeRDFDescriptorCalculator. More...

Inheritance diagram for CDPL.Descr.MoleculeRDFDescriptorCalculator:

Public Member Functions
None	__init__ ()
	Constructs the `MoleculeRDFDescriptorCalculator` instance.

None	__init__ (MoleculeRDFDescriptorCalculator calc)
	Initializes a copy of the MoleculeRDFDescriptorCalculator instance calc. More...

None	__init__ (Chem.AtomContainer cntnr, Math.DVector descr)
	Initializes the MoleculeRDFDescriptorCalculator instance. More...

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

MoleculeRDFDescriptorCalculator	assign (MoleculeRDFDescriptorCalculator calc)
	Replaces the current state of self with a copy of the state of the MoleculeRDFDescriptorCalculator 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 RDF code elements. More...

float	getRadiusIncrement ()
	Returns the radius step size between successive RDF 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	setSmoothingFactor (float factor)
	Allows to specify the smoothing factor used in the calculation of atom pair RDF contributions. More...

float	getSmoothingFactor ()
	Returns the smoothing factor used in the calculation of atom pair RDF contributions. More...

None	setScalingFactor (float factor)
	Allows to specify the scaling factor for the RDF code elements. More...

float	getScalingFactor ()
	Returns the scaling factor applied to the RDF code elements. More...

None	enableDistanceToIntervalCenterRounding (bool enable)
	Allows to specify whether atom pair distances should be rounded to the nearest radius interval center. More...

bool	distanceToIntervalsCenterRoundingEnabled ()
	Tells whether atom pair distances get rounded to the nearest radius interval centers. More...

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

Properties
	objectID = property(getObjectID)

	distanceToIntervalCenterRounding = property(distanceToIntervalsCenterRoundingEnabled, enableDistanceToIntervalCenterRounding)

	smoothingFactor = property(getSmoothingFactor, setSmoothingFactor)

	scalingFactor = property(getScalingFactor, setScalingFactor)

	startRadius = property(getStartRadius, setStartRadius)

	radiusIncrement = property(getRadiusIncrement, setRadiusIncrement)

	numSteps = property(getNumSteps, setNumSteps)

Detailed Description

MoleculeRDFDescriptorCalculator.

See also: [CITB, HBMD]

Constructor & Destructor Documentation

◆ init() [1/2]

None CDPL.Descr.MoleculeRDFDescriptorCalculator.__init__ ( MoleculeRDFDescriptorCalculator calc )

Initializes a copy of the MoleculeRDFDescriptorCalculator instance calc.

Parameters

calc	The MoleculeRDFDescriptorCalculator instance to copy.

◆ init() [2/2]

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

Initializes the MoleculeRDFDescriptorCalculator instance.

Parameters

cntnr
descr

Member Function Documentation

◆ getObjectID()

int CDPL.Descr.MoleculeRDFDescriptorCalculator.getObjectID ( )

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

Different Python MoleculeRDFDescriptorCalculator 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 MoleculeRDFDescriptorCalculator 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()

MoleculeRDFDescriptorCalculator CDPL.Descr.MoleculeRDFDescriptorCalculator.assign ( MoleculeRDFDescriptorCalculator calc )

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

Parameters

calc	The MoleculeRDFDescriptorCalculator instance to copy.

Returns: self

◆ setAtom3DCoordinatesFunction()

None CDPL.Descr.MoleculeRDFDescriptorCalculator.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.MoleculeRDFDescriptorCalculator.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.MoleculeRDFDescriptorCalculator.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 RDF code vector which is equal to the number of steps plus 1.

Parameters

num_steps The number of radius incrementation steps.

Note: The default number of steps is 99.

◆ getNumSteps()

int CDPL.Descr.MoleculeRDFDescriptorCalculator.getNumSteps ( )

Returns the number of performed radius incrementation steps.

Returns: The number of performed radius incrementation steps.

◆ setRadiusIncrement()

None CDPL.Descr.MoleculeRDFDescriptorCalculator.setRadiusIncrement ( float radius_inc )

Sets the radius step size between successive RDF code elements.

Parameters

radius_inc The radius step size.

Note: The default radius step size is 0.1Å.

◆ getRadiusIncrement()

float CDPL.Descr.MoleculeRDFDescriptorCalculator.getRadiusIncrement ( )

Returns the radius step size between successive RDF code elements.

Returns: The applied radius step size.

◆ setStartRadius()

None CDPL.Descr.MoleculeRDFDescriptorCalculator.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.MoleculeRDFDescriptorCalculator.getStartRadius ( )

Returns the starting value of the radius.

Returns: The current radius starting value.

◆ setSmoothingFactor()

None CDPL.Descr.MoleculeRDFDescriptorCalculator.setSmoothingFactor ( float factor )

Allows to specify the smoothing factor used in the calculation of atom pair RDF contributions.

Parameters

factor The smoothing factor.

Note: The default value of the smoothing factor is 1.0.

◆ getSmoothingFactor()

float CDPL.Descr.MoleculeRDFDescriptorCalculator.getSmoothingFactor ( )

Returns the smoothing factor used in the calculation of atom pair RDF contributions.

Returns: The applied smoothing factor.

◆ setScalingFactor()

None CDPL.Descr.MoleculeRDFDescriptorCalculator.setScalingFactor ( float factor )

Allows to specify the scaling factor for the RDF code elements.

Parameters

factor The scaling factor.

Note: The default scaling factor is 1.0.

◆ getScalingFactor()

float CDPL.Descr.MoleculeRDFDescriptorCalculator.getScalingFactor ( )

Returns the scaling factor applied to the RDF code elements.

Returns: The applied scaling factor.

◆ enableDistanceToIntervalCenterRounding()

None CDPL.Descr.MoleculeRDFDescriptorCalculator.enableDistanceToIntervalCenterRounding ( bool enable )

Allows to specify whether atom pair distances should be rounded to the nearest radius interval center.

Parameters

enable True if pair distances should be rounded, and False otherwise.

Note: The default setting is not to round the atom pair distances.

◆ distanceToIntervalsCenterRoundingEnabled()

bool CDPL.Descr.MoleculeRDFDescriptorCalculator.distanceToIntervalsCenterRoundingEnabled ( )

Tells whether atom pair distances get rounded to the nearest radius interval centers.

Returns: True if pair distances get rounded, and False otherwise.

◆ calculate()

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

Parameters

cntnr
descr

Public Member Functions

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__() [1/2]

◆ __init__() [2/2]

Member Function Documentation

◆ getObjectID()

◆ assign()

◆ setAtom3DCoordinatesFunction()

◆ setAtomPairWeightFunction()

◆ setNumSteps()

◆ getNumSteps()

◆ setRadiusIncrement()

◆ getRadiusIncrement()

◆ setStartRadius()

◆ getStartRadius()

◆ setSmoothingFactor()

◆ getSmoothingFactor()

◆ setScalingFactor()

◆ getScalingFactor()

◆ enableDistanceToIntervalCenterRounding()

◆ distanceToIntervalsCenterRoundingEnabled()

◆ calculate()

◆ init() [1/2]

◆ init() [2/2]