RDKit
Open-source cheminformatics and machine learning.
TransformCatalogEntry.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_TRANSFORM_CATALOG_ENTRY_H__
12 #define __RD_TRANSFORM_CATALOG_ENTRY_H__
13 
14 #include <Catalogs/CatalogEntry.h>
18 #include "TransformCatalogParams.h"
19 #include <GraphMol/RDKitBase.h>
20 
21 namespace RDKit {
22 namespace MolStandardize {
23 
25  : public RDCatalog::CatalogEntry {
26  public:
27  TransformCatalogEntry() : dp_transform(nullptr), d_descrip("") {
28  dp_props = new Dict();
29  setBitId(-1);
30  }
31 
33  delete dp_transform;
34  dp_transform = nullptr;
35  delete dp_props;
36  dp_props = nullptr;
37  }
38 
39  // TODO Catalog.h requires a getOrder function
40  unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
41 
42  void toStream(std::ostream &ss) const override;
43  std::string Serialize() const override;
44  void initFromStream(std::istream &ss) override;
45  void initFromString(const std::string &text) override;
46 
47  private:
48  ChemicalReaction *dp_transform;
49  Dict *dp_props;
50  std::string d_descrip;
51 
52 }; // class TransformCatalogEntry
53 
54 } // namespace MolStandardize
55 } // namespace RDKit
56 
57 #endif
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:118
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