RDKit
Open-source cheminformatics and machine learning.
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AcidBaseCatalogParams.h
Go to the documentation of this file.
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
16#include <GraphMol/RDKitBase.h>
17#include <string>
18#include <vector>
19#include <iostream>
20
21namespace RDKit {
22class ROMol;
23
24namespace MolStandardize {
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
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)
const std::pair< ROMOL_SPTR, ROMOL_SPTR > getPair(unsigned int fid) const
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
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:345
Std stuff.