RDKit::RDKitFPUtils Namespace Reference

Functions
RDKIT_FINGERPRINTS_EXPORT void	buildDefaultRDKitFingerprintAtomInvariants (const ROMol &mol, std::vector< std::uint32_t > &lAtomInvariants)
RDKIT_FINGERPRINTS_EXPORT void	enumerateAllPaths (const ROMol &mol, std::map< int, std::list< std::vector< int > > > &allPaths, const std::vector< std::uint32_t > *fromAtoms, bool branchedPaths, bool useHs, unsigned int minPath, unsigned int maxPath)
RDKIT_FINGERPRINTS_EXPORT void	identifyQueryBonds (const ROMol &mol, std::vector< const Bond * > &bondCache, std::vector< short > &isQueryBond)
RDKIT_FINGERPRINTS_EXPORT std::vector< unsigned int >	generateBondHashes (const ROMol &mol, boost::dynamic_bitset<> &atomsInPath, const std::vector< const Bond * > &bondCache, const std::vector< short > &isQueryBond, const std::vector< int > &path, bool useBondOrder, const std::vector< std::uint32_t > *atomInvariants)

Function Documentation

buildDefaultRDKitFingerprintAtomInvariants()

RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::buildDefaultRDKitFingerprintAtomInvariants	(	const ROMol &	mol,
		std::vector< std::uint32_t > &	lAtomInvariants )

enumerateAllPaths()

RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::enumerateAllPaths	(	const ROMol &	mol,
		std::map< int, std::list< std::vector< int > > > &	allPaths,
		const std::vector< std::uint32_t > *	fromAtoms,
		bool	branchedPaths,
		bool	useHs,
		unsigned int	minPath,
		unsigned int	maxPath )

generateBondHashes()

RDKIT_FINGERPRINTS_EXPORT std::vector< unsigned int > RDKit::RDKitFPUtils::generateBondHashes	(	const ROMol &	mol,
		boost::dynamic_bitset<> &	atomsInPath,
		const std::vector< const Bond * > &	bondCache,
		const std::vector< short > &	isQueryBond,
		const std::vector< int > &	path,
		bool	useBondOrder,
		const std::vector< std::uint32_t > *	atomInvariants )

identifyQueryBonds()

RDKIT_FINGERPRINTS_EXPORT void RDKit::RDKitFPUtils::identifyQueryBonds	(	const ROMol &	mol,
		std::vector< const Bond * > &	bondCache,
		std::vector< short > &	isQueryBond )