RDKit: AcidBaseCatalogEntry.h Source File

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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>
15#include <GraphMol/Subgraphs/Subgraphs.h>
16#include <GraphMol/Substruct/SubstructMatch.h>
17#include <GraphMol/ChemReactions/Reaction.h>
18#include "AcidBaseCatalogParams.h"
19#include <GraphMol/RDKitBase.h>
20
21namespace RDKit {
22 namespace MolStandardize {
23
24 class RDKIT_MOLSTANDARDIZE_EXPORT AcidBaseCatalogEntry
25 : public RDCatalog::CatalogEntry {
26 public:
27 AcidBaseCatalogEntry() {
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
AcidBaseCatalogParams.h
CatalogEntry.h
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
Subgraphs.h
functionality for finding subgraphs and paths in molecules
SubstructMatch.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::AcidBaseCatalogEntry::initFromString
void initFromString(const std::string &text) override
initializes from a string pickle
RDKit::MolStandardize::AcidBaseCatalogEntry::toStream
void toStream(std::ostream &ss) const override
serializes (pickles) to a stream
RDKit::MolStandardize::AcidBaseCatalogEntry::Serialize
std::string Serialize() const override
returns a string with a serialized (pickled) representation
RDKit::MolStandardize::AcidBaseCatalogEntry::~AcidBaseCatalogEntry
~AcidBaseCatalogEntry() override
Definition AcidBaseCatalogEntry.h:33
RDKit::MolStandardize::AcidBaseCatalogEntry::getOrder
unsigned int getOrder() const
Definition AcidBaseCatalogEntry.h:39
RDKit::MolStandardize::AcidBaseCatalogEntry::initFromStream
void initFromStream(std::istream &ss) override
initializes from a stream pickle
RDKit::MolStandardize::AcidBaseCatalogEntry::AcidBaseCatalogEntry
AcidBaseCatalogEntry()
Definition AcidBaseCatalogEntry.h:27
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