CDPL::Descr::PubChemFingerprintGenerator Class Reference

Generation of 881 bit PubChem fingerprints. More...

#include <PubChemFingerprintGenerator.hpp>

Public Member Functions
	PubChemFingerprintGenerator ()
	Constructs the PubChemFingerprintGenerator instance. More...
	PubChemFingerprintGenerator (const PubChemFingerprintGenerator &gen)
	PubChemFingerprintGenerator (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)
	Constructs the PubChemFingerprintGenerator instance and generates the fingerprint of the molecular graph molgraph. More...
void	generate (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)
	Generates the fingerprint of the molecular graph molgraph. More...
PubChemFingerprintGenerator &	operator= (const PubChemFingerprintGenerator &gen)

Static Public Attributes
static constexpr std::size_t	NUM_BITS = 881

Detailed Description

Generation of 881 bit PubChem fingerprints.

Since

1.2

See also

[PCDS]

Constructor & Destructor Documentation

PubChemFingerprintGenerator() [1/3]

CDPL::Descr::PubChemFingerprintGenerator::PubChemFingerprintGenerator

(

)

Constructs the PubChemFingerprintGenerator instance.

PubChemFingerprintGenerator() [2/3]

CDPL::Descr::PubChemFingerprintGenerator::PubChemFingerprintGenerator

(

const PubChemFingerprintGenerator &

gen

)

PubChemFingerprintGenerator() [3/3]

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

Constructs the PubChemFingerprintGenerator instance and generates the fingerprint of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the fingerprint.
fp	The generated fingerprint.

Member Function Documentation

generate()

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

Generates the fingerprint of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the fingerprint.
fp	The generated fingerprint.

operator=()

PubChemFingerprintGenerator& CDPL::Descr::PubChemFingerprintGenerator::operator= ( const PubChemFingerprintGenerator &  gen )

inline

Member Data Documentation

NUM_BITS

constexpr std::size_t CDPL::Descr::PubChemFingerprintGenerator::NUM_BITS = 881

staticconstexpr

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

• PubChemFingerprintGenerator.hpp