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)
	Copy constructor. More...
	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)
	Assignment operator. More...

Static Public Attributes
static constexpr std::size_t	NUM_BITS = 881
	Specifies the number of bits of the generated PubChem fingerprint. More...

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

)

Copy constructor.

Parameters

gen	The other PubChemFingerprintGenerator instance.

Note

The internal state of gen is not copied; the new instance is default-initialized.

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

Assignment operator.

Parameters

gen	The other PubChemFingerprintGenerator instance.

Returns

A reference to itself.

Note

The internal state of gen is not copied; the assignee remains unchanged.

Member Data Documentation

NUM_BITS

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

staticconstexpr

Specifies the number of bits of the generated PubChem fingerprint.

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

• PubChemFingerprintGenerator.hpp