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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
RDKit | |
Std stuff. | |
RDKit::RDKitFP | |
Functions | |
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. More... | |