31 const char *
what() const noexcept
override {
return _msg.c_str(); }
67 int prbCid = -1,
int refCid = -1, const
MatchVectType *atomMap =
nullptr,
68 const
RDNumeric::DoubleVector *weights =
nullptr,
bool reflect = false,
69 unsigned int maxIters = 50);
97 ROMol &prbMol, const
ROMol &refMol,
int prbCid = -1,
int refCid = -1,
99 const
RDNumeric::DoubleVector *weights =
nullptr,
bool reflect = false,
100 unsigned int maxIters = 50);
140 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
141 const
RDNumeric::DoubleVector *weights =
nullptr,
bool reflect = false,
142 unsigned int maxIters = 50,
int numThreads = 1);
175 ROMol &prbMol, const
ROMol &refMol,
int prbCid = -1,
int refCid = -1,
177 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
178 const
RDNumeric::DoubleVector *weights =
nullptr,
int numThreads = 1);
205 const
ROMol &mol,
int numThreads = 1,
207 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
208 const
RDNumeric::DoubleVector *weights =
nullptr);
239 ROMol &prbMol, const
ROMol &refMol,
int prbCid = -1,
int refCid = -1,
241 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
242 const
RDNumeric::DoubleVector *weights =
nullptr);
270 int prbCid,
int refCid,
291 ROMol &mol, const std::vector<
unsigned int> *atomIds =
nullptr,
292 const std::vector<
unsigned int> *confIds =
nullptr,
293 const
RDNumeric::DoubleVector *weights =
nullptr,
bool reflect = false,
294 unsigned int maxIters = 50, std::vector<
double> *RMSlist =
nullptr);
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)