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

Static Public Attributes
static constexpr std::size_t	NUM_BITS = 166
	Specifies the number of bits of the generated MACCS key fingerprint. More...

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

)

Copy constructor.

Parameters

gen	The other MACCSFingerprintGenerator instance.

Note

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

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

Assignment operator.

Parameters

gen	The other MACCSFingerprintGenerator 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::MACCSFingerprintGenerator::NUM_BITS = 166

staticconstexpr

Specifies the number of bits of the generated MACCS key fingerprint.

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

• MACCSFingerprintGenerator.hpp