41 std::vector<const Atom*> Atoms;
42 std::vector<const Bond*> Bonds;
43 std::vector<unsigned> AtomsIdx;
44 std::vector<unsigned> BondsIdx;
45 const ROMol* QueryMolecule;
46 std::vector<Target> Targets;
49 unsigned long long To;
52 unsigned ThresholdCount;
53 std::vector<const ROMol*> Molecules;
54#ifdef FAST_SUBSTRUCT_CACHE
55 std::vector<unsigned> QueryAtomLabels;
57 std::vector<unsigned> QueryBondLabels;
64#ifdef DUP_SUBSTRUCT_CACHE
67 const ROMol* QueryMolecule;
68 unsigned QueryMoleculeMatchedBonds;
69 unsigned QueryMoleculeMatchedAtoms;
70 const Atom* QueryMoleculeSingleMatchedAtom;
71 std::vector<Target> Targets;
76#ifdef VERBOSE_STATISTICS_ON
97 void makeInitialSeeds();
98 bool createSeedFromMCS(
size_t newQueryTarget,
Seed& seed);
100 std::pair<std::string, RWMol*> generateResultSMARTSAndQueryMol(
101 const MCS& mcsIdx)
const;
102 bool addFusedBondQueries(
const MCS& McsIdx,
RWMol* rwMol)
const;
104 bool match(
Seed& seed);
105 bool matchIncrementalFast(
Seed& seed,
unsigned 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)