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SynthonSpaceSubstructureSearcher.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 substructure searching of the SynthonSpace.
#ifndef SYNTHONSPACESUBSTRUCTURESEARCHER_H
#define SYNTHONSPACESUBSTRUCTURESEARCHER_H
#include <RDGeneral/export.h>
#include <GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.h>
namespace RDKit::SynthonSpaceSearch {
class SynthonSpaceSubstructureSearcher : public SynthonSpaceSearcher {
public:
SynthonSpaceSubstructureSearcher() = delete;
SynthonSpaceSubstructureSearcher(const ROMol &query,
const SynthonSpaceSearchParams &params,
SynthonSpace &space)
: SynthonSpaceSearcher(query, params, space) {}
private:
std::vector<SynthonSpaceHitSet> searchFragSet(
std::vector<std::unique_ptr<ROMol>> &fragSet) const override;
bool verifyHit(const ROMol &hit) const override;
};
} // namespace RDKit::SynthonSpaceSearch
#endif // SYNTHONSPACESUBSTRUCTURESEARCHER_H
SynthonSpaceSearcher.h
RDKit::ROMol
Definition ROMol.h:199
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher
Definition SynthonSpaceSearcher.h:34
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher
Definition SynthonSpaceSubstructureSearcher.h:22
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::SynthonSpaceSubstructureSearcher
SynthonSpaceSubstructureSearcher(const ROMol &query, const SynthonSpaceSearchParams &params, SynthonSpace &space)
Definition SynthonSpaceSubstructureSearcher.h:25
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher::SynthonSpaceSubstructureSearcher
SynthonSpaceSubstructureSearcher()=delete
RDKit::SynthonSpaceSearch::SynthonSpace
Definition SynthonSpace.h:120
export.h
RDKit::SynthonSpaceSearch
Definition SearchResults.h:17
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
Definition SynthonSpace.h:44