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);
139 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
140 const
RDNumeric::DoubleVector *weights =
nullptr,
bool reflect = false,
141 unsigned int maxIters = 50);
173 ROMol &prbMol, const
ROMol &refMol,
int prbCid = -1,
int refCid = -1,
175 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
176 const
RDNumeric::DoubleVector *weights =
nullptr);
207 ROMol &prbMol, const
ROMol &refMol,
int prbCid = -1,
int refCid = -1,
209 int maxMatches = 1e6,
bool symmetrizeConjugatedTerminalGroups = true,
210 const
RDNumeric::DoubleVector *weights =
nullptr);
238 int prbCid,
int refCid,
259 ROMol &mol, const std::vector<
unsigned int> *atomIds =
nullptr,
260 const std::vector<
unsigned int> *confIds =
nullptr,
261 const
RDNumeric::DoubleVector *weights =
nullptr,
bool reflect = false,
262 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)