RDKit
Open-source cheminformatics and machine learning.
TautomerCatalogParams.h
Go to the documentation of this file.
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  std::vector<std::tuple<std::string, std::string, std::string, std::string>>;
29 
30 namespace defaults {
35 } // namespace defaults
37  : public RDCatalog::CatalogParams {
38  public:
40  d_typeStr = "Tautomer Catalog Parameters";
41  d_transforms.clear();
42  }
43 
44  TautomerCatalogParams(const std::string &tautomerFile);
46  // copy constructor
48 
50 
51  const std::vector<TautomerTransform> &getTransforms() const;
52 
53  const TautomerTransform getTransform(unsigned int fid) const;
54 
55  void toStream(std::ostream &) const override;
56  std::string Serialize() const override;
57  void initFromStream(std::istream &ss) override;
58  void initFromString(const std::string &text) override;
59 
60  private:
61  // std::vector<std::pair<ROMol*, ROMol*>> d_pairs;
62  std::vector<TautomerTransform> d_transforms;
63 
64 }; // class TautomerCatalogParams
65 
66 } // namespace MolStandardize
67 } // namespace RDKit
68 
69 #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
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
TautomerCatalogParams(const TautomerTransformDefs &data)
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:313
RDKIT_MOLSTANDARDIZE_EXPORT const TautomerTransformDefs defaultTautomerTransforms
RDKIT_MOLSTANDARDIZE_EXPORT const TautomerTransformDefs defaultTautomerTransformsv1
std::vector< std::tuple< std::string, std::string, std::string, std::string > > TautomerTransformDefs
Std stuff.
Definition: Abbreviations.h:18