10 #ifndef _RD_SUBSTRUCTMATCH_H__ 11 #define _RD_SUBSTRUCTMATCH_H__ 20 class ResonanceMolSupplier;
41 MatchVectType &matchVect,
bool recursionPossible =
true,
42 bool useChirality =
false,
43 bool useQueryQueryMatches =
false);
59 bool SubstructMatch(ResonanceMolSupplier &resMolSuppl,
const ROMol &query,
60 MatchVectType &matchVect,
bool recursionPossible =
true,
61 bool useChirality =
false,
62 bool useQueryQueryMatches =
false);
87 std::vector<MatchVectType> &matchVect,
88 bool uniquify =
true,
bool recursionPossible =
true,
89 bool useChirality =
false,
90 bool useQueryQueryMatches =
false,
91 unsigned int maxMatches = 1000);
123 std::vector<MatchVectType> &matchVect,
124 bool uniquify =
false,
125 bool recursionPossible =
true,
126 bool useChirality =
false,
127 bool useQueryQueryMatches =
false,
128 unsigned int maxMatches = 1000,
int numThreads = 1);
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
bool SubstructMatch(const ROMol &mol, const ROMol &query, MatchVectType &matchVect, bool recursionPossible=true, bool useChirality=false, bool useQueryQueryMatches=false)
Find a substructure match for a query in a molecule.
Includes a bunch of functionality for handling Atom and Bond queries.