RDKit: SubstructMatch.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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SubstructMatch.h File Reference
`#include <RDGeneral/export.h>`
`#include <vector>`
`#include <unordered_set>`
`#include <functional>`
`#include <unordered_map>`
`#include <cstdint>`
`#include <string>`
`#include <span>`
`#include <boost/dynamic_bitset.hpp>`
`#include <GraphMol/StereoGroup.h>`

Go to the source code of this file.

## Classes
struct | RDKit::SubstructMatchParameters
class | RDKit::MolMatchFinalCheckFunctor
struct | RDKit::AtomCoordsMatchFunctor

## Namespaces
namespace | RDKit
| Std stuff.

## Functions
RDKIT_SUBSTRUCTMATCH_EXPORT void | RDKit::updateSubstructMatchParamsFromJSON (SubstructMatchParameters &params, const std::string &json)
RDKIT_SUBSTRUCTMATCH_EXPORT std::string | RDKit::substructMatchParamsToJSON (const SubstructMatchParameters &params)
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const ROMol &mol, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
| Find a substructure match for a query in a molecule.
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (ResonanceMolSupplier &resMolSuppl, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
| Find all substructure matches for a query in a ResonanceMolSupplier object.
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const MolBundle &bundle, const ROMol &query, const SubstructMatchParameters &params=SubstructMatchParameters())
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const ROMol &mol, const MolBundle &query, const SubstructMatchParameters &params=SubstructMatchParameters())
RDKIT_SUBSTRUCTMATCH_EXPORT std::vector< MatchVectType > | RDKit::SubstructMatch (const MolBundle &bundle, const MolBundle &query, const SubstructMatchParameters &params=SubstructMatchParameters())
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.
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.
template<>
bool | RDKit::SubstructMatch (ResonanceMolSupplier &resMolSupplier, const ROMol &query, MatchVectType &matchVect, bool recursionPossible, bool useChirality, bool useQueryQueryMatches)
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)