10 #ifndef RD_SUBSTRUCTMATCH_H 11 #define RD_SUBSTRUCTMATCH_H 20 class ResonanceMolSupplier;
42 MatchVectType &matchVect,
bool recursionPossible =
true,
43 bool useChirality =
false,
44 bool useQueryQueryMatches =
false);
60 bool SubstructMatch(ResonanceMolSupplier &resMolSuppl,
const ROMol &query,
61 MatchVectType &matchVect,
bool recursionPossible =
true,
62 bool useChirality =
false,
63 bool useQueryQueryMatches =
false);
88 std::vector<MatchVectType> &matchVect,
89 bool uniquify =
true,
bool recursionPossible =
true,
90 bool useChirality =
false,
91 bool useQueryQueryMatches =
false,
92 unsigned int maxMatches = 1000);
124 std::vector<MatchVectType> &matchVect,
125 bool uniquify =
false,
126 bool recursionPossible =
true,
127 bool useChirality =
false,
128 bool useQueryQueryMatches =
false,
129 unsigned int maxMatches = 1000,
int numThreads = 1);
134 MatchVectType &matchVect,
bool recursionPossible =
true,
135 bool useChirality =
false,
136 bool useQueryQueryMatches =
false);
140 MatchVectType &matchVect,
bool recursionPossible =
true,
141 bool useChirality =
false,
142 bool useQueryQueryMatches =
false);
145 bool SubstructMatch(
const MolBundle &bundle,
const MolBundle &query,
146 MatchVectType &matchVect,
bool recursionPossible =
true,
147 bool useChirality =
false,
148 bool useQueryQueryMatches =
false);
151 unsigned int SubstructMatch(
const MolBundle &mol,
const ROMol &query,
152 std::vector<MatchVectType> &matchVect,
153 bool uniquify =
true,
bool recursionPossible =
true,
154 bool useChirality =
false,
155 bool useQueryQueryMatches =
false,
156 unsigned int maxMatches = 1000);
160 unsigned int SubstructMatch(
const MolBundle &mol,
const MolBundle &query,
161 std::vector<MatchVectType> &matchVect,
162 bool uniquify =
true,
bool recursionPossible =
true,
163 bool useChirality =
false,
164 bool useQueryQueryMatches =
false,
165 unsigned int maxMatches = 1000);
169 unsigned int SubstructMatch(
const ROMol &mol,
const MolBundle &query,
170 std::vector<MatchVectType> &matchVect,
171 bool uniquify =
true,
bool recursionPossible =
true,
172 bool useChirality =
false,
173 bool useQueryQueryMatches =
false,
174 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.