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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::unique_ptr<ROMol>> &fragSet,
const SynthonSet &reaction) const override;
private:
void extraSearchSetup(
std::vector<std::vector<std::unique_ptr<ROMol>>> &fragSets) override;
bool quickVerify(const SynthonSpaceHitSet *hitset,
const std::vector<size_t> &synthNums) const override;
bool verifyHit(ROMol &hit) const override;
const RascalMCES::RascalOptions &d_rascalOptions;
RascalMCES::RascalOptions d_rascalFragOptions;
};
} // namespace RDKit::SynthonSpaceSearch
#endif // SYNTHONSPACERASCALSEARCHER_H
RascalOptions.h
SynthonSpaceSearcher.h
RDKit::ROMol
Definition ROMol.h:285
RDKit::SynthonSpaceSearch::SynthonSet
Definition SynthonSet.h:36
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::SynthonSpaceRascalSearcher
SynthonSpaceRascalSearcher()=delete
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::SynthonSpaceRascalSearcher
SynthonSpaceRascalSearcher(const ROMol &query, const RascalMCES::RascalOptions &options, const SynthonSpaceSearchParams &params, SynthonSpace &space)
RDKit::SynthonSpaceSearch::SynthonSpaceRascalSearcher::searchFragSet
std::vector< std::unique_ptr< SynthonSpaceHitSet > > searchFragSet(const std::vector< std::unique_ptr< ROMol > > &fragSet, const SynthonSet &reaction) const override
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher::SynthonSpaceSearcher
SynthonSpaceSearcher()=delete
RDKit::SynthonSpaceSearch::SynthonSpace
Definition SynthonSpace.h:134
export.h
RDKit::RascalMCES
Definition PartitionSet.h:23
RDKit::SynthonSpaceSearch
Definition MemoryMappedFileReader.h:19
RDKit::RascalMCES::RascalOptions
Definition RascalOptions.h:20
RDKit::SynthonSpaceSearch::SynthonSpaceHitSet
Definition SynthonSpaceHitSet.h:27
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
Definition SynthonSpace.h:58