RDKit: TautomerCatalogEntry.h Source File

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
TautomerCatalogEntry.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_TAUTOMER_CATALOG_ENTRY_H
12#define RD_TAUTOMER_CATALOG_ENTRY_H
13
14#include <Catalogs/CatalogEntry.h>
15#include <GraphMol/Subgraphs/Subgraphs.h>
16#include <GraphMol/Substruct/SubstructMatch.h>
17#include <GraphMol/ChemReactions/Reaction.h>
18#include "TautomerCatalogParams.h"
19#include <GraphMol/RDKitBase.h>
20
21namespace RDKit {
22namespace MolStandardize {
23
24 class RDKIT_MOLSTANDARDIZE_EXPORT TautomerCatalogEntry
25 : public RDCatalog::CatalogEntry {
26 public:
27 TautomerCatalogEntry() {
28 dp_transform = nullptr;
29 d_descrip = "";
30 dp_props = new Dict();
31 setBitId(-1);
32 }
33
34 ~TautomerCatalogEntry() override {
35 delete dp_transform;
36 dp_transform = nullptr;
37 delete dp_props;
38 dp_props = nullptr;
39 }
40
41 // TODO Catalog.h requires a getOrder function
42 unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
43
44 void toStream(std::ostream &ss) const override;
45 std::string Serialize() const override;
46 void initFromStream(std::istream &ss) override;
47 void initFromString(const std::string &text) override;
48
49 private:
50 TautomerTransform *dp_transform;
51 Dict *dp_props;
52 std::string d_descrip;
53
54}; // class TautomerCatalogEntry
55
56} // namespace MolStandardize
57} // namespace RDKit
58
59#endif
CatalogEntry.h
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
Subgraphs.h
functionality for finding subgraphs and paths in molecules
SubstructMatch.h
TautomerCatalogParams.h
RDCatalog::CatalogEntry
Abstract base class to be used to represent an entry in a Catalog.
Definition CatalogEntry.h:19
RDCatalog::CatalogEntry::setBitId
void setBitId(int bid)
sets our bit Id
Definition CatalogEntry.h:24
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition Dict.h:36
RDKit::MolStandardize::TautomerCatalogEntry::initFromStream
void initFromStream(std::istream &ss) override
initializes from a stream pickle
RDKit::MolStandardize::TautomerCatalogEntry::initFromString
void initFromString(const std::string &text) override
initializes from a string pickle
RDKit::MolStandardize::TautomerCatalogEntry::TautomerCatalogEntry
TautomerCatalogEntry()
Definition TautomerCatalogEntry.h:27
RDKit::MolStandardize::TautomerCatalogEntry::Serialize
std::string Serialize() const override
returns a string with a serialized (pickled) representation
RDKit::MolStandardize::TautomerCatalogEntry::getOrder
unsigned int getOrder() const
Definition TautomerCatalogEntry.h:42
RDKit::MolStandardize::TautomerCatalogEntry::~TautomerCatalogEntry
~TautomerCatalogEntry() override
Definition TautomerCatalogEntry.h:34
RDKit::MolStandardize::TautomerCatalogEntry::toStream
void toStream(std::ostream &ss) const override
serializes (pickles) to a stream
RDKit::MolStandardize::TautomerTransform
Definition TautomerCatalogParams.h:34
export.h
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition export.h:369
RDKit::MolStandardize
Definition AcidBaseCatalogEntry.h:22
RDKit
Std stuff.
Definition Abbreviations.h:19