RDKit
Open-source cheminformatics and machine learning.
FragmentCatalogParams.h
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1 //
2 // Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
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 #include <RDGeneral/export.h>
11 #ifndef RD_FRAGMENT_CATALOG_PARAMS_H
12 #define RD_FRAGMENT_CATALOG_PARAMS_H
13 
14 #include <Catalogs/CatalogParams.h>
15 #include "FragmentCatalogUtils.h"
16 #include <GraphMol/RDKitBase.h>
17 #include <string>
18 #include <vector>
19 #include <iostream>
20 
21 namespace RDKit {
22 class ROMol;
23 
24 namespace MolStandardize {
26  : public RDCatalog::CatalogParams {
27  public:
29  d_typeStr = "Fragment Catalog Parameters";
30  d_funcGroups.clear();
31  }
32 
33  FragmentCatalogParams(const std::string &fgroupFile);
34  FragmentCatalogParams(std::istream &fgroupStream);
36  const std::vector<std::pair<std::string, std::string>> &data);
37  // copy constructor
39 
41 
42  unsigned int getNumFuncGroups() const {
43  return static_cast<unsigned int>(d_funcGroups.size());
44  }
45 
46  const std::vector<std::shared_ptr<ROMol>> &getFuncGroups() const;
47 
48  const ROMol *getFuncGroup(unsigned int fid) const;
49 
50  void toStream(std::ostream &) const override;
51  std::string Serialize() const override;
52  void initFromStream(std::istream &ss) override;
53  void initFromString(const std::string &text) override;
54 
55  private:
56  std::vector<std::shared_ptr<ROMol>> d_funcGroups;
57 
58 }; // class FragmentCatalogParams
59 
60 } // namespace MolStandardize
61 } // namespace RDKit
62 
63 #endif
pulls in the core RDKit functionality
abstract base class for the container used to create a catalog
Definition: CatalogParams.h:18
std::string Serialize() const override
returns a string with a serialized (pickled) representation
const ROMol * getFuncGroup(unsigned int fid) const
void initFromString(const std::string &text) override
initializes from a string pickle
FragmentCatalogParams(const std::string &fgroupFile)
void toStream(std::ostream &) const override
serializes (pickles) to a stream
const std::vector< std::shared_ptr< ROMol > > & getFuncGroups() const
FragmentCatalogParams(std::istream &fgroupStream)
FragmentCatalogParams(const std::vector< std::pair< std::string, std::string >> &data)
void initFromStream(std::istream &ss) override
initializes from a stream pickle
FragmentCatalogParams(const FragmentCatalogParams &other)
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:305
Std stuff.
Definition: Abbreviations.h:18