15 #include "../RDKitBase.h" 29 const short unsigned c2[],
const ROMol& mol1,
30 const FMCS::Graph& query,
const ROMol& mol2,
31 const FMCS::Graph& target,
32 const MCSParameters* p);
37 std::vector<const Atom*> Atoms;
38 std::vector<const Bond*> Bonds;
39 std::vector<unsigned> AtomsIdx;
40 std::vector<unsigned> BondsIdx;
41 const ROMol* QueryMolecule;
42 std::vector<Target> Targets;
45 unsigned long long To;
48 unsigned ThresholdCount;
49 std::vector<const ROMol*> Molecules;
50 #ifdef FAST_SUBSTRUCT_CACHE 51 std::vector<unsigned> QueryAtomLabels;
53 std::vector<unsigned> QueryBondLabels;
60 #ifdef DUP_SUBSTRUCT_CACHE 63 const ROMol* QueryMolecule;
64 unsigned QueryMoleculeMatchedBonds;
65 unsigned QueryMoleculeMatchedAtoms;
66 std::vector<Target> Targets;
71 #ifdef VERBOSE_STATISTICS_ON 77 MCSResult find(
const std::vector<ROMOL_SPTR>& mols);
83 bool checkIfMatchAndAppend(
Seed& seed);
92 void makeInitialSeeds();
93 bool createSeedFromMCS(
size_t newQueryTarget,
Seed& seed);
95 std::string generateResultSMARTS(
const MCS& McsIdx)
const;
97 bool match(
Seed& seed);
98 bool matchIncrementalFast(
Seed& seed,
unsigned itarget);
unsigned getMaxNumberBonds() const
#define RDKIT_FMCS_EXPORT
const ROMol & getQueryMolecule() const
bool FinalChiralityCheckFunction(const short unsigned c1[], const short unsigned c2[], const ROMol &mol1, const FMCS::Graph &query, const ROMol &mol2, const FMCS::Graph &target, const MCSParameters *p)
unsigned getMaxNumberAtoms() const
static unsigned long long nanoClock(void)
ExecStatistics VerboseStatistics