RDKit
Open-source cheminformatics and machine learning.
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Fingerprints.h File Reference
#include <vector>
#include <boost/cstdint.hpp>

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::Fingerprints
 
 RDKit::Fingerprints::detail
 

Functions

ExplicitBitVectRDKit::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, bool useBondOrder=true, std::vector< boost::uint32_t > *atomInvariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, std::vector< std::vector< boost::uint32_t > > *atomBits=0)
 Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashing algorithm. More...
 
ExplicitBitVectRDKit::LayeredFingerprintMol (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, const std::vector< boost::uint32_t > *fromAtoms=0)
 Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algorithm. More...
 
ExplicitBitVectRDKit::PatternFingerprintMol (const ROMol &mol, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=0, ExplicitBitVect *setOnlyBits=0)
 Generates a topological fingerprint for a molecule using a series of pre-defined structural patterns. More...
 
bool RDKit::Fingerprints::detail::isComplexQuery (const Bond *b)
 
bool RDKit::Fingerprints::detail::isComplexQuery (const Atom *a)
 
bool RDKit::Fingerprints::detail::isAtomAromatic (const Atom *a)
 

Variables

const std::string RDKit::RDKFingerprintMolVersion ="2.0.0"
 
const unsigned int RDKit::maxFingerprintLayers =10
 
const std::string RDKit::LayeredFingerprintMolVersion ="0.7.0"
 
const unsigned int RDKit::substructLayers =0x07