CDPL::Descr::MACCSFingerprintGenerator Class Reference

Generation of 166 bit MACCS key fingerprints. More...

#include <MACCSFingerprintGenerator.hpp>

Public Member Functions
	MACCSFingerprintGenerator ()
	Constructs the MACCSFingerprintGenerator instance. More...
	MACCSFingerprintGenerator (const MACCSFingerprintGenerator &gen)
	MACCSFingerprintGenerator (const Chem::MolecularGraph &molgraph, Util::BitSet &fp)
	Constructs the MACCSFingerprintGenerator 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...
MACCSFingerprintGenerator &	operator= (const MACCSFingerprintGenerator &gen)

Static Public Attributes
static constexpr std::size_t	NUM_BITS = 166

Detailed Description

Generation of 166 bit MACCS key fingerprints.

Since

1.2

See also

[MACCSK]

Constructor & Destructor Documentation

MACCSFingerprintGenerator() [1/3]

CDPL::Descr::MACCSFingerprintGenerator::MACCSFingerprintGenerator

(

)

Constructs the MACCSFingerprintGenerator instance.

MACCSFingerprintGenerator() [2/3]

CDPL::Descr::MACCSFingerprintGenerator::MACCSFingerprintGenerator

(

const MACCSFingerprintGenerator &

gen

)

MACCSFingerprintGenerator() [3/3]

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

Constructs the MACCSFingerprintGenerator 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::MACCSFingerprintGenerator::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=()

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

inline

Member Data Documentation

NUM_BITS

constexpr std::size_t CDPL::Descr::MACCSFingerprintGenerator::NUM_BITS = 166

staticconstexpr

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

• MACCSFingerprintGenerator.hpp