RDKit
Open-source cheminformatics and machine learning.
AcidBaseCatalogParams.h
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1 //
2 // Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
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_PARAMS_H
12 #define RD_ACIDBASE_CATALOG_PARAMS_H
13 
14 #include <Catalogs/CatalogParams.h>
15 #include "AcidBaseCatalogUtils.h"
16 #include <GraphMol/RDKitBase.h>
17 #include <string>
18 #include <vector>
19 #include <iostream>
20 
21 namespace RDKit {
22 class ROMol;
23 
24 namespace MolStandardize {
26  : public RDCatalog::CatalogParams {
27  public:
29  d_typeStr = "AcidBase Catalog Parameters";
30  d_pairs.clear();
31  }
32 
33  AcidBaseCatalogParams(const std::string &acidBaseFile);
34  AcidBaseCatalogParams(std::istream &acidBaseFile);
36  const std::vector<std::tuple<std::string, std::string, std::string>>
37  &data);
38 
39  // copy constructor
41 
43 
44  unsigned int getNumPairs() const {
45  return static_cast<unsigned int>(d_pairs.size());
46  }
47 
48  const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &getPairs() const;
49 
50  const std::pair<ROMOL_SPTR, ROMOL_SPTR> getPair(unsigned int fid) const;
51 
52  void toStream(std::ostream &) const override;
53  std::string Serialize() const override;
54  void initFromStream(std::istream &ss) override;
55  void initFromString(const std::string &text) override;
56 
57  private:
58  std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> d_pairs;
59 
60 }; // class AcidBaseCatalogParams
61 
62 } // namespace MolStandardize
63 } // namespace RDKit
64 
65 #endif
pulls in the core RDKit functionality
abstract base class for the container used to create a catalog
Definition: CatalogParams.h:18
const std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > & getPairs() const
AcidBaseCatalogParams(std::istream &acidBaseFile)
std::string Serialize() const override
returns a string with a serialized (pickled) representation
AcidBaseCatalogParams(const std::string &acidBaseFile)
AcidBaseCatalogParams(const std::vector< std::tuple< std::string, std::string, std::string >> &data)
AcidBaseCatalogParams(const AcidBaseCatalogParams &other)
void initFromStream(std::istream &ss) override
initializes from a stream pickle
void toStream(std::ostream &) const override
serializes (pickles) to a stream
void initFromString(const std::string &text) override
initializes from a string pickle
const std::pair< ROMOL_SPTR, ROMOL_SPTR > getPair(unsigned int fid) const
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:313
Std stuff.
Definition: Abbreviations.h:18