RDKit
Open-source cheminformatics and machine learning.
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
OutputTypedetermines the size of the bitIds and the result, can be 32 or 64 bit unsigned integer
Parameters
minPaththe minimum path length (in bonds) to be included
maxPaththe maximum path length (in bonds) to be included
useHstoggles inclusion of Hs in paths (if the molecule has explicit Hs)
branchedPathstoggles generation of branched subgraphs, not just linear paths
useBondOrdertoggles inclusion of bond orders in the path hashes
atomInvariantsGeneratorcustom atom invariants generator to use
useCountSimulationif set, use count simulation while generating the fingerprint
countBoundsboundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot
fpSizesize of the generated fingerprint, does not affect the sparse versions
ownsAtomInvGenif set atom invariants generator is destroyed with the fingerprint generator

/return FingerprintGenerator<OutputType>* that generated RDKit fingerprints