RDKit
Open-source cheminformatics and machine learning.
FragmentCatalogEntry.h
Go to the documentation of this file.
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//
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// Copyright (C) 2018 Susan H. Leung
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <
RDGeneral/export.h
>
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#ifndef __RD_FRAGMENT_CATALOG_ENTRY_H__
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#define __RD_FRAGMENT_CATALOG_ENTRY_H__
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#include <
Catalogs/CatalogEntry.h
>
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#include <
GraphMol/Subgraphs/Subgraphs.h
>
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#include <
GraphMol/Substruct/SubstructMatch.h
>
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#include "
FragmentCatalogParams.h
"
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#include <
GraphMol/RDKitBase.h
>
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namespace
RDKit
{
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namespace
MolStandardize {
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class
RDKIT_MOLSTANDARDIZE_EXPORT
FragmentCatalogEntry
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:
public
RDCatalog::CatalogEntry
{
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public
:
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FragmentCatalogEntry
() : dp_mol(nullptr), d_descrip(
""
) {
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dp_props =
new
Dict
();
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setBitId(-1);
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}
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// FragmentCatalogEntry(const ROMol *omol, const PATH_TYPE &path);
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// FragmentCatalogEntry(const std::string &pickle);
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~FragmentCatalogEntry
()
override
{
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delete
dp_mol;
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dp_mol =
nullptr
;
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delete
dp_props;
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dp_props =
nullptr
;
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}
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// std::string getDescription() const override { return d_descrip; }
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unsigned
int
getOrder
()
const
{
return
dp_mol->getNumBonds(); }
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void
toStream
(std::ostream &ss)
const override
;
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std::string Serialize()
const override
;
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void
initFromStream(std::istream &ss)
override
;
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void
initFromString(
const
std::string &text)
override
;
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private
:
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ROMol
*dp_mol;
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Dict
*dp_props;
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std::string d_descrip;
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};
// class FragmentCatalogEntry
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}
// namespace MolStandardize
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}
// namespace RDKit
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#endif
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition:
Dict.h:36
RDCatalog::CatalogEntry
Abstract base class to be used to represent an entry in a Catalog.
Definition:
CatalogEntry.h:20
FragmentCatalogParams.h
RDKit::MolStandardize::FragmentCatalogEntry::FragmentCatalogEntry
FragmentCatalogEntry()
Definition:
FragmentCatalogEntry.h:26
RDKit::MolStandardize::FragmentCatalogEntry::~FragmentCatalogEntry
~FragmentCatalogEntry() override
Definition:
FragmentCatalogEntry.h:34
RDKit::ROMol
Definition:
ROMol.h:171
RDKitBase.h
pulls in the core RDKit functionality
RDKit::MolStandardize::FragmentCatalogEntry
Definition:
FragmentCatalogEntry.h:23
CatalogEntry.h
RDKit
Std stuff.
Definition:
Atom.h:30
RDLog::toStream
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition:
export.h:437
Subgraphs.h
functionality for finding subgraphs and paths in molecules
RDKit::MolStandardize::FragmentCatalogEntry::getOrder
unsigned int getOrder() const
Definition:
FragmentCatalogEntry.h:43
SubstructMatch.h
export.h
GraphMol
MolStandardize
FragmentCatalog
FragmentCatalogEntry.h
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