15 #include "../RDKitBase.h"
29 const std::uint32_t c1[],
const std::uint32_t c2[],
const ROMol& mol1,
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 std::vector<Target> Targets;
75 #ifdef VERBOSE_STATISTICS_ON
96 void makeInitialSeeds();
97 bool createSeedFromMCS(
size_t newQueryTarget,
Seed&
seed);
99 std::pair<std::string, RWMol*> generateResultSMARTSAndQueryMol(
100 const MCS& mcsIdx)
const;
101 bool addFusedBondQueries(
const MCS& McsIdx,
RWMol* rwMol)
const;
104 bool matchIncrementalFast(
Seed&
seed,
unsigned itarget);