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SparseIntVect< boost::uint32_t > * | RDKit::MorganFingerprints::getFingerprint (const ROMol &mol, unsigned int radius, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, bool useChirality=false, bool useBondTypes=true, bool useCounts=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0) |
| returns the Morgan fingerprint for a molecule More...
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SparseIntVect< boost::uint32_t > * | RDKit::MorganFingerprints::getHashedFingerprint (const ROMol &mol, unsigned int radius, unsigned int nBits=2048, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0) |
| returns the Morgan fingerprint for a molecule More...
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ExplicitBitVect * | RDKit::MorganFingerprints::getFingerprintAsBitVect (const ROMol &mol, unsigned int radius, unsigned int nBits, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0, bool useChirality=false, bool useBondTypes=true, bool onlyNonzeroInvariants=false, BitInfoMap *atomsSettingBits=0) |
| returns the Morgan fingerprint for a molecule as a bit vector More...
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void | RDKit::MorganFingerprints::getConnectivityInvariants (const ROMol &mol, std::vector< boost::uint32_t > &invars, bool includeRingMembership=true) |
| returns the connectivity invariants for a molecule More...
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void | RDKit::MorganFingerprints::getFeatureInvariants (const ROMol &mol, std::vector< boost::uint32_t > &invars, std::vector< const ROMol * > *patterns=0) |
| returns the feature invariants for a molecule More...
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