RDKit::ReducedGraphs Namespace Reference

Functions
RDKIT_REDUCEDGRAPHS_EXPORT ROMol *	generateMolExtendedReducedGraph (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=nullptr)
	Generates a reduced graph representation of a molecule.
RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector *	generateErGFingerprintForReducedGraph (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=nullptr, double fuzzIncrement=0.3, unsigned int minPath=1, unsigned int maxPath=15)
	Generates a ErG fingerprint vector for a molecule that's already a reduced graph.
RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector *	getErGFingerprint (const ROMol &mol, std::vector< boost::dynamic_bitset<> > *atomTypes=nullptr, double fuzzIncrement=0.3, unsigned int minPath=1, unsigned int maxPath=15)
	Generates a ErG fingerprint vector for a molecule.

Function Documentation

generateErGFingerprintForReducedGraph()

RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector * RDKit::ReducedGraphs::generateErGFingerprintForReducedGraph	(	const ROMol &	mol,
		std::vector< boost::dynamic_bitset<> > *	atomTypes = nullptr,
		double	fuzzIncrement = 0.3,
		unsigned int	minPath = 1,
		unsigned int	maxPath = 15
	)

Generates a ErG fingerprint vector for a molecule that's already a reduced graph.

Parameters

mol	the molecule to be fingerprinted
atomTypes	[optional] contains bit vectors indicating whether each atom in the molecule matches each type.
fuzzIncrement	amount to be added to neighboring bins
minPath	minimum distance (in bonds) to be considered
maxPath	maximum distance (in bonds) to be considered

Returns

the fingerprint, as a DoubleVector

Notes:

• the caller is responsible for deleteing the result

generateMolExtendedReducedGraph()

RDKIT_REDUCEDGRAPHS_EXPORT ROMol * RDKit::ReducedGraphs::generateMolExtendedReducedGraph	(	const ROMol &	mol,
		std::vector< boost::dynamic_bitset<> > *	atomTypes = nullptr
	)

Generates a reduced graph representation of a molecule.

Parameters

mol	the molecule to be fingerprinted

Returns

a new molecule

Notes:

• the caller is responsible for deleteing the result

getErGFingerprint()

RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector * RDKit::ReducedGraphs::getErGFingerprint	(	const ROMol &	mol,
		std::vector< boost::dynamic_bitset<> > *	atomTypes = nullptr,
		double	fuzzIncrement = 0.3,
		unsigned int	minPath = 1,
		unsigned int	maxPath = 15
	)

Generates a ErG fingerprint vector for a molecule.

Parameters

mol	the molecule to be fingerprinted
atomTypes	[optional] contains bit vectors indicating whether each atom in the molecule matches each type.
fuzzIncrement	amount to be added to neighboring bins
minPath	minimum distance (in bonds) to be considered
maxPath	maximum distance (in bonds) to be considered

Returns

the fingerprint, as a DoubleVector

Notes:

• the caller is responsible for deleteing the result