RDKit
Open-source cheminformatics and machine learning.
TautomerCatalogParams.h
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1 //
2 // Copyright (C) 2018 Susan H. Leung
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 struct 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);
36  // copy constructor
38 
39  ~TautomerCatalogParams() override;
40 
41  unsigned int getNumTautomers() const {
42  return static_cast<unsigned int>(d_transforms.size());
43  }
44 
45  const std::vector<TautomerTransform> &getTransforms() const;
46 
47  const TautomerTransform getTransform(unsigned int fid) const;
48 
49  void toStream(std::ostream &) const override;
50  std::string Serialize() const override;
51  void initFromStream(std::istream &ss) override;
52  void initFromString(const std::string &text) override;
53 
54  private:
55  // std::vector<std::pair<ROMol*, ROMol*>> d_pairs;
56  std::vector<TautomerTransform> d_transforms;
57 
58 }; // class TautomerCatalogParams
59 
60 } // namespace MolStandardize
61 } // namespace RDKit
62 
63 #endif
pulls in the core RDKit functionality
Std stuff.
Definition: Atom.h:30
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:424
abstract base class for the container used to create a catalog
Definition: CatalogParams.h:18