RDKit
Open-source cheminformatics and machine learning.
AcidBaseCatalogEntry.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_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  d_descrip = "";
29  dp_props = new Dict();
30  setBitId(-1);
31  }
32 
33  ~AcidBaseCatalogEntry() override {
34  delete dp_props;
35  dp_props = nullptr;
36  }
37 
38  // TODO Catalog.h requires a getOrder function
39  unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
40 
41  void toStream(std::ostream &ss) const override;
42  std::string Serialize() const override;
43  void initFromStream(std::istream &ss) override;
44  void initFromString(const std::string &text) override;
45 
46  private:
47  std::shared_ptr<std::pair<ROMOL_SPTR, ROMOL_SPTR>> dp_pair;
48  Dict *dp_props;
49  std::string d_descrip;
50 
51 }; // class AcidBaseCatalogEntry
52 
53 } // namespace MolStandardize
54 } // namespace RDKit
55 
56 #endif
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition: Dict.h:36
RDKit::MolStandardize::AcidBaseCatalogEntry::initFromStream
void initFromStream(std::istream &ss) override
initializes from a stream pickle
RDKit::MolStandardize::AcidBaseCatalogEntry::initFromString
void initFromString(const std::string &text) override
initializes from a string pickle
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:39
RDKit::MolStandardize::AcidBaseCatalogEntry::toStream
void toStream(std::ostream &ss) const override
serializes (pickles) to a stream
RDKitBase.h
pulls in the core RDKit functionality
RDKit::MolStandardize::AcidBaseCatalogEntry::~AcidBaseCatalogEntry
~AcidBaseCatalogEntry() override
Definition: AcidBaseCatalogEntry.h:33
RDKit::MolStandardize::AcidBaseCatalogEntry
Definition: AcidBaseCatalogEntry.h:25
CatalogEntry.h
Reaction.h
AcidBaseCatalogParams.h
RDKit::MolStandardize::AcidBaseCatalogEntry::AcidBaseCatalogEntry
AcidBaseCatalogEntry()
Definition: AcidBaseCatalogEntry.h:27
RDKit
Std stuff.
Definition: Atom.h:30
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:437
RDKit::MolStandardize::AcidBaseCatalogEntry::Serialize
std::string Serialize() const override
returns a string with a serialized (pickled) representation
Subgraphs.h
functionality for finding subgraphs and paths in molecules
SubstructMatch.h
export.h