RDKit::RDKitFP Namespace Reference

Classes
class	RDKitFPArguments
class	RDKitFPAtomEnv
class	RDKitFPAtomInvGenerator
class	RDKitFPEnvGenerator

Functions
template<typename OutputType >
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > *	getRDKitFPGenerator (const unsigned int minPath=1, const unsigned int maxPath=7, const bool useHs=true, const bool branchedPaths=true, const bool useBondOrder=true, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, const bool countSimulation=true, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048, const bool ownsAtomInvGen=false)
	Get a RDKit fingerprint generator with given parameters. More...

Function Documentation

getRDKitFPGenerator()

template<typename OutputType >

RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator<OutputType>* RDKit::RDKitFP::getRDKitFPGenerator	(	const unsigned int	minPath = 1,
		const unsigned int	maxPath = 7,
		const bool	useHs = true,
		const bool	branchedPaths = true,
		const bool	useBondOrder = true,
		AtomInvariantsGenerator *	atomInvariantsGenerator = nullptr,
		const bool	countSimulation = true,
		const std::vector< std::uint32_t >	countBounds = {1, 2, 4, 8},
		const std::uint32_t	fpSize = 2048,
		const bool	ownsAtomInvGen = false
	)

Get a RDKit fingerprint generator with given parameters.

Template Parameters

OutputType

determines the size of the bitIds and the result, can be 32 or 64 bit unsigned integer

Parameters

minPath	the minimum path length (in bonds) to be included
maxPath	the maximum path length (in bonds) to be included
useHs	toggles inclusion of Hs in paths (if the molecule has explicit Hs)
branchedPaths	toggles generation of branched subgraphs, not just linear paths
useBondOrder	toggles inclusion of bond orders in the path hashes
atomInvariantsGenerator	custom atom invariants generator to use
useCountSimulation	if set, use count simulation while generating the fingerprint
countBounds	boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSize	size of the generated fingerprint, does not affect the sparse versions
ownsAtomInvGen	if set atom invariants generator is destroyed with the fingerprint generator

/return FingerprintGenerator<OutputType>* that generated RDKit fingerprints