Fingerprints.h File Reference

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Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
Functions
ExplicitBitVect *	RDKit::RDKFingerprintMol (const ROMol &mol, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, unsigned int nBitsPerHash=2, bool useHs=true, double tgtDensity=0.0, unsigned int minSize=128, bool branchedPaths=true)
	Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashing algorithm.
ExplicitBitVect *	RDKit::LayeredFingerprintMol (const ROMol &mol, unsigned int layerFlags=0xFFFFFFFF, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, double tgtDensity=0.0, unsigned int minSize=128, std::vector< unsigned int > *atomCounts=0, ExplicitBitVect *setOnlyBits=0, bool branchedPaths=true)
	Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algorithm.
ExplicitBitVect *	RDKit::LayeredFingerprintMol2 (const ROMol &mol, unsigned int layerFlags=0xFFFFFFFF, unsigned int minPath=1, unsigned int maxPath=7, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=0, ExplicitBitVect *setOnlyBits=0, bool branchedPaths=true)
	Generates a topological fingerprint for a molecule using a series of pre-defined structural patterns.
Variables
const std::string	RDKit::RDKFingerprintMolVersion = "1.0.0"
const unsigned int	RDKit::maxFingerprintLayers = 10
const std::string	RDKit::LayeredFingerprintMolVersion = "0.5.0"
const unsigned int	RDKit::substructLayers = 0x07