11 #ifndef RD_SUBSTRUCTMATCH_H 12 #define RD_SUBSTRUCTMATCH_H 21 class ResonanceMolSupplier;
43 MatchVectType &matchVect,
bool recursionPossible =
true,
44 bool useChirality =
false,
45 bool useQueryQueryMatches =
false);
62 MatchVectType &matchVect,
bool recursionPossible =
true,
63 bool useChirality =
false,
64 bool useQueryQueryMatches =
false);
89 std::vector<MatchVectType> &matchVect,
90 bool uniquify =
true,
bool recursionPossible =
true,
91 bool useChirality =
false,
92 bool useQueryQueryMatches =
false,
93 unsigned int maxMatches = 1000);
125 std::vector<MatchVectType> &matchVect,
126 bool uniquify =
false,
127 bool recursionPossible =
true,
128 bool useChirality =
false,
129 bool useQueryQueryMatches =
false,
130 unsigned int maxMatches = 1000,
int numThreads = 1);
135 MatchVectType &matchVect,
bool recursionPossible =
true,
136 bool useChirality =
false,
137 bool useQueryQueryMatches =
false);
141 MatchVectType &matchVect,
bool recursionPossible =
true,
142 bool useChirality =
false,
143 bool useQueryQueryMatches =
false);
147 MatchVectType &matchVect,
bool recursionPossible =
true,
148 bool useChirality =
false,
149 bool useQueryQueryMatches =
false);
153 std::vector<MatchVectType> &matchVect,
154 bool uniquify =
true,
bool recursionPossible =
true,
155 bool useChirality =
false,
156 bool useQueryQueryMatches =
false,
157 unsigned int maxMatches = 1000);
162 std::vector<MatchVectType> &matchVect,
163 bool uniquify =
true,
bool recursionPossible =
true,
164 bool useChirality =
false,
165 bool useQueryQueryMatches =
false,
166 unsigned int maxMatches = 1000);
171 std::vector<MatchVectType> &matchVect,
172 bool uniquify =
true,
bool recursionPossible =
true,
173 bool useChirality =
false,
174 bool useQueryQueryMatches =
false,
175 unsigned int maxMatches = 1000);
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
#define RDKIT_SUBSTRUCTMATCH_EXPORT
RDKIT_SUBSTRUCTMATCH_EXPORT 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.