RDKit
Open-source cheminformatics and machine learning.
FragCatGenerator.h
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//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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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_FRAG_CAT_GENERATOR_H
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#define RD_FRAG_CAT_GENERATOR_H
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#include <
Catalogs/Catalog.h
>
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#include "
FragCatalogEntry.h
"
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#include "
FragCatParams.h
"
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#include <
GraphMol/Subgraphs/Subgraphs.h
>
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namespace
RDKit
{
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class
ROMol
;
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typedef
RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
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FragCatalog
;
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class
RDKIT_FRAGCATALOG_EXPORT
FragCatGenerator
{
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public
:
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FragCatGenerator
() {}
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unsigned
int
addFragsFromMol(
const
ROMol
&mol,
FragCatalog
*fcat);
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};
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}
// namespace RDKit
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#endif
RDKit::FragCatalog
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Definition:
FragCatGenerator.h:20
RDKit::FragCatGenerator
Definition:
FragCatGenerator.h:25
RDCatalog::HierarchCatalog
A Catalog with a hierarchical structure.
Definition:
Catalog.h:135
Catalog.h
RDKit::ROMol
Definition:
ROMol.h:171
FragCatParams.h
RDKit
Std stuff.
Definition:
Atom.h:30
FragCatalogEntry.h
RDKit::FragCatGenerator::FragCatGenerator
FragCatGenerator()
Definition:
FragCatGenerator.h:27
RDKIT_FRAGCATALOG_EXPORT
#define RDKIT_FRAGCATALOG_EXPORT
Definition:
export.h:281
Subgraphs.h
functionality for finding subgraphs and paths in molecules
export.h
GraphMol
FragCatalog
FragCatGenerator.h
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