SynthonSpaceRascalSearcher.h

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//
// Copyright (C) David Cosgrove 2024.
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
 
// This file declares a concrete class derived from SynthonSpaceSearcher
// that does RASCAL similarity searching of the SynthonSpace.
 
#ifndef SYNTHONSPACERASCALSEARCHER_H
#define SYNTHONSPACERASCALSEARCHER_H
 
#include <RDGeneral/export.h>
 
#include <GraphMol/RascalMCES/RascalOptions.h>
#include <GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.h>
 
namespace RDKit::RascalMCES {
struct RascalOptions;
}
 
namespace RDKit::SynthonSpaceSearch {
 
class SynthonSpaceRascalSearcher : public SynthonSpaceSearcher {
 public:
  SynthonSpaceRascalSearcher() = delete;
  SynthonSpaceRascalSearcher(const ROMol &query,
                             const RascalMCES::RascalOptions &options,
                             const SynthonSpaceSearchParams &params,
                             SynthonSpace *space);
 
  std::vector<std::unique_ptr<SynthonSpaceHitSet>> searchFragSet(
      const std::vector<std::shared_ptr<ROMol>> &fragSet,
      const SynthonSet &reaction) const override;
 
  bool verifyHit(ROMol &hit, const std::string &rxnId,
                 const std::vector<const std::string *> &synthNames) override;
 
 protected:
  bool quickVerify(const SynthonSpaceHitSet *hitset,
                   const std::vector<size_t> &synthNums) const override;
  double approxSimilarity(const SynthonSpaceHitSet *hitset,
                          const std::vector<size_t> &synthNums) const override;
 
 private:
  bool extraSearchSetup(
      std::vector<std::vector<std::shared_ptr<ROMol>>> &fragSets,
      const TimePoint *endTime) override;
 
  const RascalMCES::RascalOptions &d_rascalOptions;
  RascalMCES::RascalOptions d_rascalFragOptions;
};
 
}  // namespace RDKit::SynthonSpaceSearch
 
#endif  // SYNTHONSPACERASCALSEARCHER_H