RDKit: SynthonSpaceRascalSearcher.h Source File

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SynthonSpaceRascalSearcher.h
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1//
2// Copyright (C) David Cosgrove 2024.
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10
11// This file declares a concrete class derived from SynthonSpaceSearcher
12// that does RASCAL similarity searching of the SynthonSpace.
13
14#ifndef SYNTHONSPACERASCALSEARCHER_H
15#define SYNTHONSPACERASCALSEARCHER_H
16
17#include <RDGeneral/export.h>
18
19#include <GraphMol/RascalMCES/RascalOptions.h>
20#include <GraphMol/SynthonSpaceSearch/SynthonSpaceSearcher.h>
21
22namespace RDKit::RascalMCES {
23struct RascalOptions;
24}
25
26namespace RDKit::SynthonSpaceSearch {
27
28 class SynthonSpaceRascalSearcher : public SynthonSpaceSearcher {
29 public:
30 SynthonSpaceRascalSearcher() = delete;
31 SynthonSpaceRascalSearcher(const ROMol &query,
32 const RascalMCES::RascalOptions &options,
33 const SynthonSpaceSearchParams &params,
34 SynthonSpace &space);
35
36 std::vector<std::unique_ptr<SynthonSpaceHitSet>> searchFragSet(
37 const std::vector<std::unique_ptr<ROMol>> &fragSet,
38 const SynthonSet &reaction) const override;
39
40 private:
41 void extraSearchSetup(
42 std::vector<std::vector<std::unique_ptr<ROMol>>> &fragSets) override;
43
44 bool quickVerify(const SynthonSpaceHitSet *hitset,
45 const std::vector<size_t> &synthNums) const override;
46
47 bool verifyHit(ROMol &hit) const override;
48
49 const RascalMCES::RascalOptions &d_rascalOptions;
50 RascalMCES::RascalOptions d_rascalFragOptions;
51};
52
53} // namespace RDKit::SynthonSpaceSearch
54
55#endif // SYNTHONSPACERASCALSEARCHER_H
RascalOptions.h
SynthonSpaceSearcher.h
RDKit::ROMol
Definition ROMol.h:199
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