mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
76 lines
2.9 KiB
C++
76 lines
2.9 KiB
C++
//
|
|
// 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 {
|
|
|
|
// Concrete class that does substructure searching using a query
|
|
// molecule.
|
|
class SynthonSpaceSubstructureSearcher : public SynthonSpaceSearcher {
|
|
public:
|
|
SynthonSpaceSubstructureSearcher() = delete;
|
|
SynthonSpaceSubstructureSearcher(const ROMol &query,
|
|
const SubstructMatchParameters &matchParams,
|
|
const SynthonSpaceSearchParams ¶ms,
|
|
SynthonSpace &space)
|
|
: SynthonSpaceSearcher(query, params, space),
|
|
d_matchParams(matchParams) {}
|
|
|
|
std::vector<std::unique_ptr<SynthonSpaceHitSet>> searchFragSet(
|
|
const std::vector<std::unique_ptr<ROMol>> &fragSet,
|
|
const SynthonSet &reaction) const override;
|
|
|
|
private:
|
|
// These are the pattern fingerprints for the fragments in this
|
|
// search. They are used for screening the fragments prior to
|
|
// a substructure search. The pool contains the unique pattern
|
|
// fingerprints for all the unique fragments (based on SMILES) in
|
|
// the query fragment set.
|
|
std::vector<std::unique_ptr<ExplicitBitVect>> d_pattFPsPool;
|
|
std::vector<std::pair<void *, ExplicitBitVect *>> d_pattFPs;
|
|
SubstructMatchParameters d_matchParams;
|
|
|
|
// Likewise, the connector regions and connector region
|
|
// fingerprints.
|
|
std::vector<std::vector<std::unique_ptr<ROMol>>> d_connRegsPool;
|
|
std::vector<std::pair<void *, std::vector<std::unique_ptr<ROMol>> *>>
|
|
d_connRegs;
|
|
std::vector<std::vector<std::string>> d_connRegSmisPool;
|
|
std::vector<std::pair<void *, std::vector<std::string> *>> d_connRegSmis;
|
|
std::vector<std::vector<std::unique_ptr<ExplicitBitVect>>> d_connRegFPsPool;
|
|
std::vector<
|
|
std::pair<void *, std::vector<std::unique_ptr<ExplicitBitVect>> *>>
|
|
d_connRegFPs;
|
|
|
|
unsigned int getNumQueryFragmentsRequired() override;
|
|
void extraSearchSetup(
|
|
std::vector<std::vector<std::unique_ptr<ROMol>>> &fragSets) override;
|
|
|
|
bool verifyHit(ROMol &hit) const override;
|
|
|
|
void getConnectorRegions(
|
|
const std::vector<std::unique_ptr<ROMol>> &molFrags,
|
|
std::vector<std::vector<ROMol *>> &connRegs,
|
|
std::vector<std::vector<const std::string *>> &connRegSmis,
|
|
std::vector<std::vector<ExplicitBitVect *>> &connRegFPs) const;
|
|
};
|
|
|
|
} // namespace RDKit::SynthonSpaceSearch
|
|
|
|
#endif // SYNTHONSPACESUBSTRUCTURESEARCHER_H
|