CDPL.Descr.NPointPharmacophoreFingerprintGenerator Class Reference

Abstract base for N-point pharmacophore fingerprint generators. More...

Inheritance diagram for CDPL.Descr.NPointPharmacophoreFingerprintGenerator:

Public Member Functions
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
NPointPharmacophoreFingerprintGenerator	assign (NPointPharmacophoreFingerprintGenerator gen)
	Replaces the current state of self with a copy of the state of the NPointPharmacophoreFingerprintGenerator instance gen. More...
None	setMinFeatureTupleSize (int min_size)
	Sets the minimum size of generated feature tuples. More...
int	getMinFeatureTupleSize ()
	Returns the currently configured minimum feature tuple size. More...
None	setMaxFeatureTupleSize (int max_size)
	Sets the maximum size of generated feature tuples. More...
int	getMaxFeatureTupleSize ()
	Returns the currently configured maximum feature tuple size. More...
None	setBinSize (float bin_size)
	Sets the size of the bins used to discretize feature-pair distances. More...
float	getBinSize ()
	Returns the currently configured distance bin size. More...
None	setFeatureFilterFunction (Pharm.BoolFeatureFunctor func)
	Specifies a predicate that selects which features participate in the fingerprint. More...
Pharm.BoolFeatureFunctor	getFeatureFilterFunction ()
	Returns the currently configured feature filter function. More...
Pharm.PharmacophoreGenerator	getPharmacophoreGenerator ()
	Returns the internal pharmacophore generator used for the input molecular graph. More...

Static Public Attributes
int	DEF_MIN_FEATURE_TUPLE_SIZE = 1
	Default minimum size of generated feature tuples.
int	DEF_MAX_FEATURE_TUPLE_SIZE = 3
	Default maximum size of generated feature tuples.

Properties
	objectID = property(getObjectID)
	minFeatureTupleSize = property(getMinFeatureTupleSize, setMinFeatureTupleSize)
	maxFeatureTupleSize = property(getMaxFeatureTupleSize, setMaxFeatureTupleSize)
	binSize = property(getBinSize, setBinSize)
	featureFilterFunction = property(getFeatureFilterFunction, setFeatureFilterFunction)
	pharmGenerator = property(getPharmacophoreGenerator)

Detailed Description

Abstract base for N-point pharmacophore fingerprint generators.

The base class implements the common machinery for enumerating feature tuples of size in [minTupleSize, maxTupleSize], binning the feature-pair distances of each tuple and setting the corresponding bits of the output fingerprint. The concrete distance (topological vs. 3D) is provided by the derived class via the pure virtual getDistance() hook.

Since

1.2

Member Function Documentation

getObjectID()

int CDPL.Descr.NPointPharmacophoreFingerprintGenerator.getObjectID

(

)

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

Different Python NPointPharmacophoreFingerprintGenerator 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 NPointPharmacophoreFingerprintGenerator 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()

NPointPharmacophoreFingerprintGenerator CDPL.Descr.NPointPharmacophoreFingerprintGenerator.assign

(

NPointPharmacophoreFingerprintGenerator

gen

)

Replaces the current state of self with a copy of the state of the NPointPharmacophoreFingerprintGenerator instance gen.

Parameters

gen	The NPointPharmacophoreFingerprintGenerator instance to copy.

Returns

self

setMinFeatureTupleSize()

None CDPL.Descr.NPointPharmacophoreFingerprintGenerator.setMinFeatureTupleSize

(

int

min_size

)

Sets the minimum size of generated feature tuples.

Parameters

min_size

The minimum tuple size.

getMinFeatureTupleSize()

int CDPL.Descr.NPointPharmacophoreFingerprintGenerator.getMinFeatureTupleSize

(

)

Returns the currently configured minimum feature tuple size.

Returns

The configured minimum tuple size.

setMaxFeatureTupleSize()

None CDPL.Descr.NPointPharmacophoreFingerprintGenerator.setMaxFeatureTupleSize

(

int

max_size

)

Sets the maximum size of generated feature tuples.

Parameters

max_size

The maximum tuple size.

getMaxFeatureTupleSize()

int CDPL.Descr.NPointPharmacophoreFingerprintGenerator.getMaxFeatureTupleSize

(

)

Returns the currently configured maximum feature tuple size.

Returns

The configured maximum tuple size.

setBinSize()

None CDPL.Descr.NPointPharmacophoreFingerprintGenerator.setBinSize

(

float

bin_size

)

Sets the size of the bins used to discretize feature-pair distances.

Parameters

bin_size

The bin size.

getBinSize()

float CDPL.Descr.NPointPharmacophoreFingerprintGenerator.getBinSize

(

)

Returns the currently configured distance bin size.

Returns

The configured bin size.

setFeatureFilterFunction()

None CDPL.Descr.NPointPharmacophoreFingerprintGenerator.setFeatureFilterFunction

(

Pharm.BoolFeatureFunctor

func

)

Specifies a predicate that selects which features participate in the fingerprint.

Parameters

func	The feature filter function.

Since

1.3

getFeatureFilterFunction()

Pharm.BoolFeatureFunctor CDPL.Descr.NPointPharmacophoreFingerprintGenerator.getFeatureFilterFunction

(

)

Returns the currently configured feature filter function.

Returns

The configured feature filter function.

Since

1.3

getPharmacophoreGenerator()

Pharm.PharmacophoreGenerator CDPL.Descr.NPointPharmacophoreFingerprintGenerator.getPharmacophoreGenerator

(

)

Returns the internal pharmacophore generator used for the input molecular graph.

Returns

A reference to the pharmacophore generator.