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RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * | RDKit::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< std::uint32_t > *atomInvariants=nullptr, const std::vector< std::uint32_t > *fromAtoms=nullptr, std::vector< std::vector< std::uint32_t > > *atomBits=nullptr, std::map< std::uint32_t, std::vector< std::vector< int > > > *bitInfo=nullptr) |
| Generates a topological (Daylight like) fingerprint for a molecule using an alternate (faster) hashing algorithm.
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RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * | RDKit::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=nullptr, ExplicitBitVect *setOnlyBits=nullptr, bool branchedPaths=true, const std::vector< std::uint32_t > *fromAtoms=nullptr) |
| Generates a topological (Daylight like) fingerprint for a molecule using a layer-based hashing algorithm.
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RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * | RDKit::PatternFingerprintMol (const ROMol &mol, unsigned int fpSize=2048, std::vector< unsigned int > *atomCounts=nullptr, ExplicitBitVect *setOnlyBits=nullptr, bool tautomericFingerprint=false) |
| Generates a topological fingerprint for a molecule using a series of pre-defined structural patterns.
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RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * | RDKit::PatternFingerprintMol (const MolBundle &bundle, unsigned int fpSize=2048, ExplicitBitVect *setOnlyBits=nullptr, bool tautomericFingerprint=false) |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
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RDKIT_FINGERPRINTS_EXPORT SparseIntVect< boost::uint64_t > * | RDKit::getUnfoldedRDKFingerprintMol (const ROMol &mol, unsigned int minPath=1, unsigned int maxPath=7, bool useHs=true, bool branchedPaths=true, bool useBondOrder=true, std::vector< std::uint32_t > *atomInvariants=nullptr, const std::vector< std::uint32_t > *fromAtoms=nullptr, std::vector< std::vector< boost::uint64_t > > *atomBits=nullptr, std::map< boost::uint64_t, std::vector< std::vector< int > > > *bitInfo=nullptr) |
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