CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator Class Reference

PharmacophoreAutoCorr3DDescriptorCalculator. More...

Inheritance diagram for CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator:

Public Member Functions
None	__init__ ()
	Constructs the PharmacophoreAutoCorr3DDescriptorCalculator instance.
None	__init__ (PharmacophoreAutoCorr3DDescriptorCalculator calc)
	Initializes a copy of the PharmacophoreAutoCorr3DDescriptorCalculator instance calc. More...
None	__init__ (Pharm.FeatureContainer cntnr, Math.DVector descr)
	Initializes the PharmacophoreAutoCorr3DDescriptorCalculator instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
PharmacophoreAutoCorr3DDescriptorCalculator	assign (PharmacophoreAutoCorr3DDescriptorCalculator calc)
	Replaces the current state of self with a copy of the state of the PharmacophoreAutoCorr3DDescriptorCalculator instance calc. More...
None	setFeature3DCoordinatesFunction (Pharm.Feature3DCoordinatesFunction func)
	Allows to specify the feature coordinates function. More...
None	setFeaturePairWeightFunction (Pharm.DoubleFeature2UIntFunctor func)
	Allows to specify a custom feature 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 (Pharm.FeatureContainer cntnr, Math.DVector descr)

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

Detailed Description

PharmacophoreAutoCorr3DDescriptorCalculator.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.__init__

(

PharmacophoreAutoCorr3DDescriptorCalculator

calc

)

Initializes a copy of the PharmacophoreAutoCorr3DDescriptorCalculator instance calc.

Parameters

calc	The PharmacophoreAutoCorr3DDescriptorCalculator instance to copy.

__init__() [2/2]

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.__init__	(	Pharm.FeatureContainer	cntnr,
		Math.DVector	descr
	)

Initializes the PharmacophoreAutoCorr3DDescriptorCalculator instance.

Parameters

cntnr
descr

Member Function Documentation

getObjectID()

int CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.getObjectID

(

)

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

Different Python PharmacophoreAutoCorr3DDescriptorCalculator 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 PharmacophoreAutoCorr3DDescriptorCalculator 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()

PharmacophoreAutoCorr3DDescriptorCalculator CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.assign

(

PharmacophoreAutoCorr3DDescriptorCalculator

calc

)

Replaces the current state of self with a copy of the state of the PharmacophoreAutoCorr3DDescriptorCalculator instance calc.

Parameters

calc	The PharmacophoreAutoCorr3DDescriptorCalculator instance to copy.

Returns

self

setFeature3DCoordinatesFunction()

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.setFeature3DCoordinatesFunction

(

Pharm.Feature3DCoordinatesFunction

func

)

Allows to specify the feature coordinates function.

Parameters

func	A Feature3DCoordinatesFunction instance that wraps the target function.

Note

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

setFeaturePairWeightFunction()

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.setFeaturePairWeightFunction

(

Pharm.DoubleFeature2UIntFunctor

func

)

Allows to specify a custom feature pair weight function.

Parameters

func	A FeaturePairWeightFunction instance that wraps the target function.

setNumSteps()

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.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.PharmacophoreAutoCorr3DDescriptorCalculator.getNumSteps

(

)

Returns the number of performed radius incrementation steps.

Returns

The number of performed radius incrementation steps.

setRadiusIncrement()

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.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.PharmacophoreAutoCorr3DDescriptorCalculator.getRadiusIncrement

(

)

Returns the radius step size between successive AutoCorr3D code elements.

Returns

The applied radius step size.

setStartRadius()

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.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.PharmacophoreAutoCorr3DDescriptorCalculator.getStartRadius

(

)

Returns the starting value of the radius.

Returns

The current radius starting value.

calculate()

None CDPL.Descr.PharmacophoreAutoCorr3DDescriptorCalculator.calculate	(	Pharm.FeatureContainer	cntnr,
		Math.DVector	descr
	)

Parameters

cntnr
descr