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RDKIT_FINGERPRINTS_EXPORT std::uint32_t | RDKit::AtomPairs::getAtomCode (const Atom *atom, unsigned int branchSubtract=0, bool includeChirality=false) |
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RDKIT_FINGERPRINTS_EXPORT std::uint32_t | RDKit::AtomPairs::getAtomPairCode (std::uint32_t codeI, std::uint32_t codeJ, unsigned int dist, bool includeChirality=false) |
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RDKIT_FINGERPRINTS_EXPORT std::uint64_t | RDKit::AtomPairs::getTopologicalTorsionCode (const std::vector< std::uint32_t > &atomCodes, bool includeChirality=false) |
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RDKIT_FINGERPRINTS_EXPORT std::uint32_t | RDKit::AtomPairs::getTopologicalTorsionHash (const std::vector< std::uint32_t > &pathCodes) |
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RDKIT_FINGERPRINTS_EXPORT void | RDKit::MorganFingerprints::getConnectivityInvariants (const ROMol &mol, std::vector< std::uint32_t > &invars, bool includeRingMembership=true) |
| returns the connectivity invariants for a molecule
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RDKIT_FINGERPRINTS_EXPORT void | RDKit::MorganFingerprints::getFeatureInvariants (const ROMol &mol, std::vector< std::uint32_t > &invars, std::vector< const ROMol * > *patterns=nullptr) |
| returns the feature invariants for a molecule
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RDKIT_FINGERPRINTS_EXPORT void | RDKit::RDKitFPUtils::buildDefaultRDKitFingerprintAtomInvariants (const ROMol &mol, std::vector< std::uint32_t > &lAtomInvariants) |
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RDKIT_FINGERPRINTS_EXPORT void | RDKit::RDKitFPUtils::enumerateAllPaths (const ROMol &mol, std::map< int, std::list< std::vector< int > > > &allPaths, const std::vector< std::uint32_t > *fromAtoms, bool branchedPaths, bool useHs, unsigned int minPath, unsigned int maxPath) |
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RDKIT_FINGERPRINTS_EXPORT void | RDKit::RDKitFPUtils::identifyQueryBonds (const ROMol &mol, std::vector< const Bond * > &bondCache, std::vector< short > &isQueryBond) |
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RDKIT_FINGERPRINTS_EXPORT std::vector< unsigned int > | RDKit::RDKitFPUtils::generateBondHashes (const ROMol &mol, boost::dynamic_bitset<> &atomsInPath, const std::vector< const Bond * > &bondCache, const std::vector< short > &isQueryBond, const std::vector< int > &path, bool useBondOrder, const std::vector< std::uint32_t > *atomInvariants) |
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