NPoint3DPharmacophoreFingerprintGenerator. More...

#include <NPoint3DPharmacophoreFingerprintGenerator.hpp>

Inheritance diagram for CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator:

Public Types
typedef std::shared_ptr< NPoint3DPharmacophoreFingerprintGenerator >	SharedPointer

Public Member Functions
	NPoint3DPharmacophoreFingerprintGenerator ()=default

	NPoint3DPharmacophoreFingerprintGenerator (const NPoint3DPharmacophoreFingerprintGenerator &gen)=default

	NPoint3DPharmacophoreFingerprintGenerator (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)

	NPoint3DPharmacophoreFingerprintGenerator (const Pharm::FeatureContainer &cntnr, Util::BitSet &fp)

void	generate (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)

void	generate (const Pharm::FeatureContainer &cntnr, Util::BitSet &fp)

Public Member Functions inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
virtual	~NPointPharmacophoreFingerprintGenerator ()

void	setMinFeatureTupleSize (std::size_t min_size)

std::size_t	getMinFeatureTupleSize () const

void	setMaxFeatureTupleSize (std::size_t max_size)

std::size_t	getMaxFeatureTupleSize () const

void	setBinSize (double bin_size)

double	getBinSize () const

Pharm::PharmacophoreGenerator &	getPharmacophoreGenerator ()

const Pharm::PharmacophoreGenerator &	getPharmacophoreGenerator () const

Additional Inherited Members
Static Public Attributes inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
static constexpr std::size_t	DEF_MIN_FEATURE_TUPLE_SIZE = 1

static constexpr std::size_t	DEF_MAX_FEATURE_TUPLE_SIZE = 3

static constexpr double	DEF_BIN_SIZE = 0.5

Protected Member Functions inherited from CDPL::Descr::NPointPharmacophoreFingerprintGenerator
	NPointPharmacophoreFingerprintGenerator ()

	NPointPharmacophoreFingerprintGenerator (const NPointPharmacophoreFingerprintGenerator &gen)=default

void	generate (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)

void	generate (const Pharm::FeatureContainer &cntnr, Util::BitSet &fp)

Detailed Description

NPoint3DPharmacophoreFingerprintGenerator.

Since: 1.2

Member Typedef Documentation

◆ SharedPointer

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

Constructor & Destructor Documentation

◆ NPoint3DPharmacophoreFingerprintGenerator() [1/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator ( )

default

◆ NPoint3DPharmacophoreFingerprintGenerator() [2/4]

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

default

◆ NPoint3DPharmacophoreFingerprintGenerator() [3/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator	(	const Chem::MolecularGraph &	molgraph,
		Util::BitSet &	fp
	)

◆ NPoint3DPharmacophoreFingerprintGenerator() [4/4]

CDPL::Descr::NPoint3DPharmacophoreFingerprintGenerator::NPoint3DPharmacophoreFingerprintGenerator	(	const Pharm::FeatureContainer &	cntnr,
		Util::BitSet &	fp
	)

Member Function Documentation

◆ generate() [1/2]

void CDPL::Descr::NPointPharmacophoreFingerprintGenerator::generate

◆ generate() [2/2]