CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator Class Reference

N-point pharmacophore fingerprint generator that uses spatial 3D feature distances. More...

Inheritance diagram for CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator:

Public Member Functions
None	__init__ ()
	Constructs the NPoint3DPharmacophoreFingerprintGenerator instance.
None	__init__ (Chem.MolecularGraph molgraph, Util.BitSet fp)
	Constructs the NPoint3DPharmacophoreFingerprintGenerator instance and generates the fingerprint of molgraph. More...
None	__init__ (Pharm.Pharmacophore cntnr, Util.BitSet fp)
	Constructs the NPoint3DPharmacophoreFingerprintGenerator instance and generates the fingerprint of cntnr. More...
None	__init__ (NPoint3DPharmacophoreFingerprintGenerator gen)
	Copy constructor.
NPoint3DPharmacophoreFingerprintGenerator	assign (NPoint3DPharmacophoreFingerprintGenerator gen)
	Replaces the current state of self with a copy of the state of the NPoint3DPharmacophoreFingerprintGenerator instance gen. More...
None	generate (Chem.MolecularGraph molgraph, Util.BitSet fp)
	Generates the fingerprint of the molecular graph molgraph. More...
None	generate (Pharm.FeatureContainer cntnr, Util.BitSet fp)
	Generates the fingerprint of the feature container cntnr. More...
Public Member Functions inherited from CDPL.Descr.NPointPharmacophoreFingerprintGenerator
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
float	DEF_BIN_SIZE = 3.0
	Default distance bin size. More...
Static Public Attributes inherited from CDPL.Descr.NPointPharmacophoreFingerprintGenerator
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.

Additional Inherited Members
Properties inherited from CDPL.Descr.NPointPharmacophoreFingerprintGenerator
	objectID = property(getObjectID)
	minFeatureTupleSize = property(getMinFeatureTupleSize, setMinFeatureTupleSize)
	maxFeatureTupleSize = property(getMaxFeatureTupleSize, setMaxFeatureTupleSize)
	binSize = property(getBinSize, setBinSize)
	featureFilterFunction = property(getFeatureFilterFunction, setFeatureFilterFunction)
	pharmGenerator = property(getPharmacophoreGenerator)

Detailed Description

N-point pharmacophore fingerprint generator that uses spatial 3D feature distances.

The fingerprint encodes the binned Euclidean distances between all pairs of features in tuples generated from a molecular graph or feature container.

Since

1.2

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator.__init__	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	fp
	)

Constructs the NPoint3DPharmacophoreFingerprintGenerator instance and generates the fingerprint of molgraph.

Parameters

molgraph	The molecular graph.
fp	The output bitset.

__init__() [2/2]

None CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator.__init__	(	Pharm.Pharmacophore	cntnr,
		Util.BitSet	fp
	)

Constructs the NPoint3DPharmacophoreFingerprintGenerator instance and generates the fingerprint of cntnr.

Parameters

cntnr	The feature container.
fp	The output bitset.

Member Function Documentation

assign()

NPoint3DPharmacophoreFingerprintGenerator CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator.assign

(

NPoint3DPharmacophoreFingerprintGenerator

gen

)

Replaces the current state of self with a copy of the state of the NPoint3DPharmacophoreFingerprintGenerator instance gen.

Parameters

gen	The NPoint3DPharmacophoreFingerprintGenerator instance to copy.

Returns

self

generate() [1/2]

None CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	fp
	)

Generates the fingerprint of the molecular graph molgraph.

Parameters

molgraph	The molecular graph.
fp	The output bitset.

generate() [2/2]

None CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator.generate	(	Pharm.FeatureContainer	cntnr,
		Util.BitSet	fp
	)

Generates the fingerprint of the feature container cntnr.

Parameters

cntnr	The feature container.
fp	The output bitset.

Member Data Documentation

DEF_BIN_SIZE

float CDPL.Descr.NPoint3DPharmacophoreFingerprintGenerator.DEF_BIN_SIZE = 3.0

static

Default distance bin size.

Since

1.3