RDKit
Open-source cheminformatics and machine learning.
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SynthonSpaceFingerprintSearcher.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 fingerprint similarity searching of the SynthonSpace.
13
14#ifndef SYNTHONSPACEFINGERPRINTSEARCHER_H
15#define SYNTHONSPACEFINGERPRINTSEARCHER_H
16
17#include <RDGeneral/export.h>
19
21
23 public:
28
29 private:
30 std::unique_ptr<ExplicitBitVect> d_queryFP;
32
33 std::vector<SynthonSpaceHitSet> searchFragSet(
34 std::vector<std::unique_ptr<ROMol>> &fragSet) const override;
35 bool verifyHit(const ROMol &hit) const override;
36};
37} // namespace RDKit::SynthonSpaceSearch
38
39#endif // SYNTHONSPACEFINGERPRINTSEARCHER_H
class that generates same fingerprint style for different output formats
SynthonSpaceFingerprintSearcher(const ROMol &query, const FingerprintGenerator< std::uint64_t > &fpGen, const SynthonSpaceSearchParams &params, SynthonSpace &space)
bool rdvalue_is(const RDValue_cast_t)