10 #ifndef _RD_SUBSTRUCTMATCH_H__ 11 #define _RD_SUBSTRUCTMATCH_H__ 40 MatchVectType &matchVect,
41 bool recursionPossible=
true,
42 bool useChirality=
false,
43 bool useQueryQueryMatches=
false);
66 std::vector< MatchVectType > &matchVect,
67 bool uniquify=
true,
bool recursionPossible=
true,
68 bool useChirality=
false,
69 bool useQueryQueryMatches=
false,
70 unsigned int maxMatches = 1000);
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.