RDKit
Open-source cheminformatics and machine learning.
FragmentCatalogEntry.h
Go to the documentation of this file.
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_FRAGMENT_CATALOG_ENTRY_H__
12 #define __RD_FRAGMENT_CATALOG_ENTRY_H__
13 
14 #include <Catalogs/CatalogEntry.h>
17 #include "FragmentCatalogParams.h"
18 #include <GraphMol/RDKitBase.h>
19 
20 namespace RDKit {
21 namespace MolStandardize {
22 
24  : public RDCatalog::CatalogEntry {
25  public:
26  FragmentCatalogEntry() : dp_mol(nullptr), d_descrip("") {
27  dp_props = new Dict();
28  setBitId(-1);
29  }
30 
31  // FragmentCatalogEntry(const ROMol *omol, const PATH_TYPE &path);
32  // FragmentCatalogEntry(const std::string &pickle);
33 
34  ~FragmentCatalogEntry() override {
35  delete dp_mol;
36  dp_mol = nullptr;
37  delete dp_props;
38  dp_props = nullptr;
39  }
40 
41  // std::string getDescription() const override { return d_descrip; }
42 
43  unsigned int getOrder() const { return dp_mol->getNumBonds(); }
44 
45  void toStream(std::ostream &ss) const override;
46  std::string Serialize() const override;
47  void initFromStream(std::istream &ss) override;
48  void initFromString(const std::string &text) override;
49 
50  private:
51  ROMol *dp_mol;
52  Dict *dp_props;
53  std::string d_descrip;
54 
55 }; // class FragmentCatalogEntry
56 
57 } // namespace MolStandardize
58 } // namespace RDKit
59 
60 #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