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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <GraphMol/Fingerprints/FingerprintGenerator.h>
#include <cstdint>
Go to the source code of this file.
Classes | |
class | RDKit::MorganFingerprint::MorganAtomInvGenerator |
Default atom invariants generator for Morgan fingerprint, generates ECFP-type invariants. More... | |
class | RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator |
Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants. More... | |
class | RDKit::MorganFingerprint::MorganBondInvGenerator |
Bond invariants generator for Morgan fingerprint. More... | |
class | RDKit::MorganFingerprint::MorganArguments< OutputType > |
Class for holding Morgan fingerprint specific arguments. More... | |
class | RDKit::MorganFingerprint::MorganAtomEnv< OutputType > |
Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs. More... | |
class | RDKit::MorganFingerprint::MorganEnvGenerator< OutputType > |
Class that generates atom environments for Morgan fingerprint. More... | |
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::MorganFingerprint | |
Functions | |
template<typename OutputType > | |
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * | RDKit::MorganFingerprint::getMorganGenerator (const unsigned int radius, const bool countSimulation=true, 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... | |