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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
class | MorganArguments |
Class for holding Morgan fingerprint specific arguments. More... | |
class | MorganAtomEnv |
Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs. More... | |
class | MorganAtomInvGenerator |
Default atom invariants generator for Morgan fingerprint, generates ECFP-type invariants. More... | |
class | MorganBondInvGenerator |
Bond invariants generator for Morgan fingerprint. More... | |
class | MorganEnvGenerator |
Class that generates atom environments for Morgan fingerprint. More... | |
class | MorganFeatureAtomInvGenerator |
Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants. More... | |
Functions | |
template<typename OutputType > | |
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * | getMorganGenerator (const unsigned int radius, const bool countSimulation=false, const bool includeChirality=false, const bool useBondTypes=true, const bool onlyNonzeroInvariants=false, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, BondInvariantsGenerator *bondInvariantsGenerator=nullptr, const std::uint32_t fpSize=2048, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const bool ownsAtomInvGen=false, const bool ownsBondInvGen=false) |
Get a fingerprint generator for Morgan fingerprint. More... | |
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator<OutputType>* RDKit::MorganFingerprint::getMorganGenerator | ( | const unsigned int | radius, |
const bool | countSimulation = false , |
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const bool | includeChirality = false , |
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const bool | useBondTypes = true , |
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const bool | onlyNonzeroInvariants = false , |
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AtomInvariantsGenerator * | atomInvariantsGenerator = nullptr , |
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BondInvariantsGenerator * | bondInvariantsGenerator = nullptr , |
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const std::uint32_t | fpSize = 2048 , |
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const std::vector< std::uint32_t > | countBounds = {1, 2, 4, 8} , |
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const bool | ownsAtomInvGen = false , |
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const bool | ownsBondInvGen = false |
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Get a fingerprint generator for Morgan fingerprint.
OutputType | determines the size of the bitIds and the result, can be 32 or 64 bit unsigned integer |
radiu | the number of iterations to grow the fingerprint |
countSimulation | if set, use count simulation while generating the fingerprint |
includeChirality | if set, chirality information will be added to the generated bit id, independently from bond invariants |
onlyNonzeroInvariants | if set, bits will only be set from atoms that have a nonzero invariant |
countBounds | boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot |
fpSize | size of the generated fingerprint, does not affect the sparse versions |
countSimulation | if set, use count simulation while generating the fingerprint |
includeChirality | sets includeChirality flag for both MorganArguments and the default bond generator MorganBondInvGenerator |
useBondTypes | if set, bond types will be included as a part of the default bond invariants |
onlyNonzeroInvariants | if set, bits will only be set from atoms that have a nonzero invariant |
atomInvariantsGenerator | custom atom invariants generator to use |
bondInvariantsGenerator | custom bond invariants generator to use |
ownsAtomInvGen | if set atom invariants generator is destroyed with the fingerprint generator |
ownsBondInvGen | if set bond invariants generator is destroyed with the fingerprint generator |