RDKit
Open-source cheminformatics and machine learning.
TautomerCatalogEntry.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_ENTRY_H__
12 #define __RD_TAUTOMER_CATALOG_ENTRY_H__
13 
14 #include <Catalogs/CatalogEntry.h>
18 #include "TautomerCatalogParams.h"
19 #include <GraphMol/RDKitBase.h>
20 
21 namespace RDKit {
22 namespace MolStandardize {
23 
25  : public RDCatalog::CatalogEntry {
26  public:
28  dp_transform = nullptr;
29  d_descrip = "";
30  dp_props = new Dict();
31  setBitId(-1);
32  }
33 
34  ~TautomerCatalogEntry() override {
35  delete dp_transform;
36  dp_transform = nullptr;
37  delete dp_props;
38  dp_props = nullptr;
39  }
40 
41  // TODO Catalog.h requires a getOrder function
42  unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
43 
44  void toStream(std::ostream &ss) const override;
45  std::string Serialize() const override;
46  void initFromStream(std::istream &ss) override;
47  void initFromString(const std::string &text) override;
48 
49  private:
50  TautomerTransform *dp_transform;
51  Dict *dp_props;
52  std::string d_descrip;
53 
54 }; // class TautomerCatalogEntry
55 
56 } // namespace MolStandardize
57 } // namespace RDKit
58 
59 #endif
pulls in the core RDKit functionality
Std stuff.
Definition: Atom.h:30
Abstract base class to be used to represent an entry in a Catalog.
Definition: CatalogEntry.h:20
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
functionality for finding subgraphs and paths in molecules
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:424
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition: Dict.h:36