41 std::vector<const Atom *> Atoms;
42 std::vector<const Bond *> Bonds;
43 const ROMol *QueryMolecule;
44 std::vector<Target> Targets;
46 unsigned long long To;
50 unsigned int ThresholdCount;
51 std::vector<const ROMol *> Molecules;
52#ifdef FAST_SUBSTRUCT_CACHE
54 std::vector<unsigned int> QueryAtomLabels;
56 std::vector<unsigned int> QueryBondLabels;
61#ifdef DUP_SUBSTRUCT_CACHE
64 const ROMol *QueryMolecule;
65 unsigned int QueryMoleculeMatchedBonds;
66 unsigned int QueryMoleculeMatchedAtoms;
67 const Atom *QueryMoleculeSingleMatchedAtom;
68 std::vector<Target> Targets;
71 std::map<std::vector<unsigned int>, MCS> DegenerateMcsMap;
74#ifdef VERBOSE_STATISTICS_ON
96 void init(
size_t startIdx);
97 void makeInitialSeeds();
98 bool createSeedFromMCS(
size_t newQueryTarget, Seed &seed);
100 std::pair<std::string, ROMOL_SPTR> generateResultSMARTSAndQueryMol(
101 const MCS &mcsIdx)
const;
103 bool matchIncrementalFast(Seed &seed,
unsigned int itarget);
bool FinalChiralityCheckFunction(const std::uint32_t c1[], const std::uint32_t c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
bool FinalMatchCheckFunction(const std::uint32_t c1[], const std::uint32_t c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)