RDKit
Open-source cheminformatics and machine learning.
AcidBaseCatalogEntry.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_ACIDBASE_CATALOG_ENTRY_H__
12 #define __RD_ACIDBASE_CATALOG_ENTRY_H__
13 
14 #include <Catalogs/CatalogEntry.h>
18 #include "AcidBaseCatalogParams.h"
19 #include <GraphMol/RDKitBase.h>
20 
21 namespace RDKit {
22 namespace MolStandardize {
23 
25  : public RDCatalog::CatalogEntry {
26  public:
28  dp_pair->first = nullptr;
29  dp_pair->second = nullptr;
30  d_descrip = "";
31  dp_props = new Dict();
32  setBitId(-1);
33  }
34 
35  ~AcidBaseCatalogEntry() override {
36  delete dp_props;
37  dp_props = nullptr;
38  }
39 
40  // TODO Catalog.h requires a getOrder function
41  unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
42 
43  void toStream(std::ostream &ss) const override;
44  std::string Serialize() const override;
45  void initFromStream(std::istream &ss) override;
46  void initFromString(const std::string &text) override;
47 
48  private:
49  std::shared_ptr<std::pair<ROMOL_SPTR, ROMOL_SPTR>> dp_pair;
50  Dict *dp_props;
51  std::string d_descrip;
52 
53 }; // class AcidBaseCatalogEntry
54 
55 } // namespace MolStandardize
56 } // namespace RDKit
57 
58 #endif
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition: Dict.h:36
RDCatalog::CatalogEntry
Abstract base class to be used to represent an entry in a Catalog.
Definition: CatalogEntry.h:20
RDKit::MolStandardize::AcidBaseCatalogEntry::getOrder
unsigned int getOrder() const
Definition: AcidBaseCatalogEntry.h:41
RDKitBase.h
pulls in the core RDKit functionality
RDKit::MolStandardize::AcidBaseCatalogEntry::~AcidBaseCatalogEntry
~AcidBaseCatalogEntry() override
Definition: AcidBaseCatalogEntry.h:35
RDKit::MolStandardize::AcidBaseCatalogEntry
Definition: AcidBaseCatalogEntry.h:24
CatalogEntry.h
Reaction.h
AcidBaseCatalogParams.h
RDKit::MolStandardize::AcidBaseCatalogEntry::AcidBaseCatalogEntry
AcidBaseCatalogEntry()
Definition: AcidBaseCatalogEntry.h:27
RDKit
Std stuff.
Definition: Atom.h:30
RDLog::toStream
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:437
Subgraphs.h
functionality for finding subgraphs and paths in molecules
SubstructMatch.h
export.h