35 : d_query(query), d_params(params), d_space(
space) {}
50 std::unique_ptr<boost::mt19937> d_randGen;
59 virtual std::vector<SynthonSpaceHitSet> searchFragSet(
60 std::vector<std::unique_ptr<ROMol>> &
fragSet)
const = 0;
66 std::unique_ptr<ROMol> buildAndVerifyHit(
67 const std::unique_ptr<SynthonSet> &
reaction,
70 virtual bool verifyHit(
const ROMol &mol)
const = 0;
79 void buildHits(std::vector<SynthonSpaceHitSet> &
hitsets,
size_t totHits,
80 std::vector<std::unique_ptr<ROMol>> &
results)
const;
81 void buildAllHits(
const std::vector<SynthonSpaceHitSet> &
hitsets,
83 std::vector<std::unique_ptr<ROMol>> &
results)
const;
84 void buildRandomHits(
const std::vector<SynthonSpaceHitSet> &
hitsets,
86 std::vector<std::unique_ptr<ROMol>> &
results)
const;
89 std::vector<std::vector<ROMol *>> getSynthonsToUse(
90 const std::vector<boost::dynamic_bitset<>> &synthonsToUse,