class that generates same fingerprint style for different output formats
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#include <FingerprintGenerator.h>
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| FingerprintGenerator (AtomEnvironmentGenerator< OutputType > *atomEnvironmentGenerator, FingerprintArguments< OutputType > *fingerprintArguments, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, bool ownsAtomInvGenerator=false, bool ownsBondInvGenerator=false) |
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| ~FingerprintGenerator () |
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SparseIntVect< OutputType > * | getSparseCountFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const |
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SparseBitVect * | getSparseFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const |
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SparseIntVect< std::uint32_t > * | getCountFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const |
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ExplicitBitVect * | getFingerprint (const ROMol &mol, const std::vector< std::uint32_t > *fromAtoms=nullptr, const std::vector< std::uint32_t > *ignoreAtoms=nullptr, const int confId=-1, const AdditionalOutput *additionalOutput=nullptr, const std::vector< std::uint32_t > *customAtomInvariants=nullptr, const std::vector< std::uint32_t > *customBondInvariants=nullptr) const |
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std::string | infoString () const |
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template<typename OutputType>
class RDKit::FingerprintGenerator< OutputType >
class that generates same fingerprint style for different output formats
Definition at line 237 of file FingerprintGenerator.h.
◆ FingerprintGenerator()
template<typename OutputType >
◆ ~FingerprintGenerator()
template<typename OutputType >
◆ getCountFingerprint()
template<typename OutputType >
SparseIntVect<std::uint32_t>* RDKit::FingerprintGenerator< OutputType >::getCountFingerprint |
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const ROMol & |
mol, |
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const std::vector< std::uint32_t > * |
fromAtoms = nullptr , |
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const std::vector< std::uint32_t > * |
ignoreAtoms = nullptr , |
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const int |
confId = -1 , |
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const AdditionalOutput * |
additionalOutput = nullptr , |
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const std::vector< std::uint32_t > * |
customAtomInvariants = nullptr , |
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const std::vector< std::uint32_t > * |
customBondInvariants = nullptr |
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) |
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◆ getFingerprint()
template<typename OutputType >
ExplicitBitVect* RDKit::FingerprintGenerator< OutputType >::getFingerprint |
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const ROMol & |
mol, |
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const std::vector< std::uint32_t > * |
fromAtoms = nullptr , |
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const std::vector< std::uint32_t > * |
ignoreAtoms = nullptr , |
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const int |
confId = -1 , |
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const AdditionalOutput * |
additionalOutput = nullptr , |
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const std::vector< std::uint32_t > * |
customAtomInvariants = nullptr , |
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const std::vector< std::uint32_t > * |
customBondInvariants = nullptr |
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) |
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◆ getSparseCountFingerprint()
template<typename OutputType >
SparseIntVect<OutputType>* RDKit::FingerprintGenerator< OutputType >::getSparseCountFingerprint |
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const ROMol & |
mol, |
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const std::vector< std::uint32_t > * |
fromAtoms = nullptr , |
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const std::vector< std::uint32_t > * |
ignoreAtoms = nullptr , |
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const int |
confId = -1 , |
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const AdditionalOutput * |
additionalOutput = nullptr , |
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const std::vector< std::uint32_t > * |
customAtomInvariants = nullptr , |
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const std::vector< std::uint32_t > * |
customBondInvariants = nullptr |
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) |
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◆ getSparseFingerprint()
template<typename OutputType >
SparseBitVect* RDKit::FingerprintGenerator< OutputType >::getSparseFingerprint |
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const ROMol & |
mol, |
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const std::vector< std::uint32_t > * |
fromAtoms = nullptr , |
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const std::vector< std::uint32_t > * |
ignoreAtoms = nullptr , |
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const int |
confId = -1 , |
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const AdditionalOutput * |
additionalOutput = nullptr , |
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const std::vector< std::uint32_t > * |
customAtomInvariants = nullptr , |
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const std::vector< std::uint32_t > * |
customBondInvariants = nullptr |
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) |
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◆ infoString()
template<typename OutputType >
The documentation for this class was generated from the following file: