CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator Class Reference

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

#include <NPoint3DPharmacophoreFingerprintGenerator.hpp>

Inheritance diagram for CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator:

Public Types
typedef std::shared_ptr< NPoint3DPharmacophoreFingerprintGenerator >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated NPoint3DPharmacophoreFingerprintGenerator instances. More...
Public Types inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
typedef std::function< bool(const Pharm::Feature &)>	FeatureFilterFunction
	Type of the generic functor used to filter which features participate in the fingerprint. More...

Public Member Functions
	NPoint3DPharmacophoreFingerprintGenerator ()
	Constructs the NPoint3DPharmacophoreFingerprintGenerator instance. More...
	NPoint3DPharmacophoreFingerprintGenerator (const NPoint3DPharmacophoreFingerprintGenerator &gen)=default
	Copy constructor. More...
	NPoint3DPharmacophoreFingerprintGenerator (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)
	Constructs the NPoint3DPharmacophoreFingerprintGenerator instance and generates the fingerprint of molgraph. More...
	NPoint3DPharmacophoreFingerprintGenerator (const Pharm::FeatureContainer &cntnr, Util::BitSet &fp)
	Constructs the NPoint3DPharmacophoreFingerprintGenerator instance and generates the fingerprint of cntnr. More...
void	generate (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)
	Generates the fingerprint of the molecular graph molgraph. More...
void	generate (const Pharm::FeatureContainer &cntnr, Util::BitSet &fp)
	Generates the fingerprint of the feature container cntnr. More...
Public Member Functions inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
virtual	~NPointPharmacophoreFingerprintGenerator ()
	Virtual destructor. More...
void	setMinFeatureTupleSize (std::size_t min_size)
	Sets the minimum size of generated feature tuples. More...
std::size_t	getMinFeatureTupleSize () const
	Returns the currently configured minimum feature tuple size. More...
void	setMaxFeatureTupleSize (std::size_t max_size)
	Sets the maximum size of generated feature tuples. More...
std::size_t	getMaxFeatureTupleSize () const
	Returns the currently configured maximum feature tuple size. More...
void	setBinSize (double bin_size)
	Sets the size of the bins used to discretize feature-pair distances. More...
double	getBinSize () const
	Returns the currently configured distance bin size. More...
Pharm::PharmacophoreGenerator &	getPharmacophoreGenerator ()
	Returns the internal pharmacophore generator used for the input molecular graph. More...
const Pharm::PharmacophoreGenerator &	getPharmacophoreGenerator () const
	Returns the internal pharmacophore generator used for the input molecular graph. More...
void	setFeatureFilterFunction (const FeatureFilterFunction &func)
	Specifies a predicate that selects which features participate in the fingerprint. More...
const FeatureFilterFunction &	getFeatureFilterFunction () const
	Returns the currently configured feature filter function. More...

Static Public Attributes
static constexpr double	DEF_BIN_SIZE = 3.0
	Default distance bin size. More...
Static Public Attributes inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
static constexpr std::size_t	DEF_MIN_FEATURE_TUPLE_SIZE = 1
	Default minimum size of generated feature tuples. More...
static constexpr std::size_t	DEF_MAX_FEATURE_TUPLE_SIZE = 3
	Default maximum size of generated feature tuples. More...

Additional Inherited Members
Protected Member Functions inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
	NPointPharmacophoreFingerprintGenerator ()
	Constructs the NPointPharmacophoreFingerprintGenerator instance. More...
	NPointPharmacophoreFingerprintGenerator (const NPointPharmacophoreFingerprintGenerator &gen)=default
	Copy constructor. More...
void	generate (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)
	Generates the fingerprint of the molecular graph molgraph. More...
void	generate (const Pharm::FeatureContainer &cntnr, Util::BitSet &fp)
	Generates the fingerprint of the feature container cntnr. More...
Static Protected Attributes inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
static constexpr double	DEF_BIN_SIZE = 2.0
	Default distance bin size. More...

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

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<NPoint3DPharmacophoreFingerprintGenerator> CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated NPoint3DPharmacophoreFingerprintGenerator instances.

Constructor & Destructor Documentation

NPoint3DPharmacophoreFingerprintGenerator() [1/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator

(

)

Constructs the NPoint3DPharmacophoreFingerprintGenerator instance.

NPoint3DPharmacophoreFingerprintGenerator() [2/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator ( const NPoint3DPharmacophoreFingerprintGenerator &  gen )

default

Copy constructor.

NPoint3DPharmacophoreFingerprintGenerator() [3/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator	(	const 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.

NPoint3DPharmacophoreFingerprintGenerator() [4/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator	(	const Pharm::FeatureContainer &	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

generate() [1/2]

void CDPL::Descr::NPointPharmacophoreFingerprintGenerator::generate

Generates the fingerprint of the molecular graph molgraph.

Parameters

molgraph	The molecular graph.
fp	The output bitset.

generate() [2/2]

void CDPL::Descr::NPointPharmacophoreFingerprintGenerator::generate

Generates the fingerprint of the feature container cntnr.

Parameters

cntnr	The feature container.
fp	The output bitset.

Member Data Documentation

DEF_BIN_SIZE

constexpr double CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::DEF_BIN_SIZE = 3.0

staticconstexpr

Default distance bin size.

Since

1.3

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The documentation for this class was generated from the following file:

• NPoint3DPharmacophoreFingerprintGenerator.hpp