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RDKit
Open-source cheminformatics and machine learning.
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#include <SubstructureCache.h>
Public Member Functions | |
void | computeKey (const Seed &seed, const std::vector< unsigned > &queryAtomLabels, const std::vector< unsigned > &queryBondLabels) |
Public Attributes | |
KeyNumericMetrics | NumericMetrics |
Definition at line 35 of file SubstructureCache.h.
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inline |
Definition at line 38 of file SubstructureCache.h.
References RDKit::FMCS::MolFragment::AtomsIdx, RDKit::FMCS::MolFragment::Bonds, RDKit::FMCS::MolFragment::BondsIdx, RDKit::Bond::getBeginAtomIdx(), RDKit::Bond::getEndAtomIdx(), RDKit::FMCS::Seed::getNumAtoms(), RDKit::FMCS::Seed::getNumBonds(), RDKit::FMCS::Seed::MoleculeFragment, RDKit::FMCS::MolFragment::SeedAtomIdxMap, and RDKit::FMCS::SubstructureCache::KeyNumericMetrics::Value.
Referenced by RDKit::FMCS::SubstructureCache::find().
KeyNumericMetrics RDKit::FMCS::SubstructureCache::HashKey::NumericMetrics |
Definition at line 36 of file SubstructureCache.h.
Referenced by RDKit::FMCS::SubstructureCache::add(), and RDKit::FMCS::SubstructureCache::find().