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RDKIT_SUBSTRUCTMATCH_EXPORT void | RDKit::updateSubstructMatchParamsFromJSON (SubstructMatchParameters ¶ms, const std::string &json) |
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RDKIT_SUBSTRUCTMATCH_EXPORT std::string | RDKit::substructMatchParamsToJSON (const SubstructMatchParameters ¶ms) |
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RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const ROMol &mol, const ROMol &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
| Find a substructure match for a query in a molecule.
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RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (ResonanceMolSupplier &resMolSuppl, const ROMol &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
| Find all substructure matches for a query in a ResonanceMolSupplier object.
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RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const MolBundle &bundle, const ROMol &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
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RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const ROMol &mol, const MolBundle &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
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RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const MolBundle &bundle, const MolBundle &query, const SubstructMatchParameters ¶ms=SubstructMatchParameters()) |
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template<typename T1 , typename T2 > |
bool | RDKit::SubstructMatch (T1 &mol, const T2 &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false) |
| Find a substructure match for a query.
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template<typename T1 , typename T2 > |
unsigned int | RDKit::SubstructMatch (T1 &mol, const T2 &query, std::vector< MatchVectType > &matchVect, bool uniquify=true, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false, unsigned int maxMatches=1000, int numThreads=1) |
| Find all substructure matches for a query.
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template<> |
bool | RDKit::SubstructMatch (ResonanceMolSupplier &resMolSupplier, const ROMol &query, MatchVectType &matchVect, bool recursionPossible, bool useChirality, bool useQueryQueryMatches) |
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template<> |
unsigned int | RDKit::SubstructMatch (ResonanceMolSupplier &resMolSupplier, const ROMol &query, std::vector< MatchVectType > &matchVect, bool uniquify, bool recursionPossible, bool useChirality, bool useQueryQueryMatches, unsigned int maxMatches, int numThreads) |
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