RDKit
Open-source cheminformatics and machine learning.
TautomerCatalogParams.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_TAUTOMER_CATALOG_PARAMS_H
12 #define RD_TAUTOMER_CATALOG_PARAMS_H
13 
14 #include <Catalogs/CatalogParams.h>
15 #include "TautomerCatalogUtils.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 {
25 class TautomerTransform;
26 
28  : public RDCatalog::CatalogParams {
29  public:
31  d_typeStr = "Tautomer Catalog Parameters";
32  d_transforms.clear();
33  }
34 
35  TautomerCatalogParams(const std::string &tautomerFile);
37  const std::vector<std::tuple<std::string, std::string, std::string,
38  std::string>> &data);
39  // copy constructor
41 
43 
44  const std::vector<TautomerTransform> &getTransforms() const;
45 
46  const TautomerTransform getTransform(unsigned int fid) const;
47 
48  void toStream(std::ostream &) const override;
49  std::string Serialize() const override;
50  void initFromStream(std::istream &ss) override;
51  void initFromString(const std::string &text) override;
52 
53  private:
54  // std::vector<std::pair<ROMol*, ROMol*>> d_pairs;
55  std::vector<TautomerTransform> d_transforms;
56 
57 }; // class TautomerCatalogParams
58 
59 } // namespace MolStandardize
60 } // namespace RDKit
61 
62 #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 TautomerTransform getTransform(unsigned int fid) const
TautomerCatalogParams(const std::vector< std::tuple< std::string, std::string, std::string, std::string >> &data)
void initFromStream(std::istream &ss) override
initializes from a stream pickle
TautomerCatalogParams(const std::string &tautomerFile)
void initFromString(const std::string &text) override
initializes from a string pickle
void toStream(std::ostream &) const override
serializes (pickles) to a stream
TautomerCatalogParams(const TautomerCatalogParams &other)
const std::vector< TautomerTransform > & getTransforms() const
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:305
Std stuff.
Definition: Abbreviations.h:18