RDKit
Open-source cheminformatics and machine learning.
FragFPGenerator.h
Go to the documentation of this file.
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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_FP_GENERATOR_H_
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#define _RD_FRAG_FP_GENERATOR_H_
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#include <vector>
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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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class
ExplicitBitVect
;
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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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typedef
std::vector<std::pair<int, int>>
MatchVectType
;
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class
RDKIT_FRAGCATALOG_EXPORT
FragFPGenerator
{
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public
:
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FragFPGenerator
() {}
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ExplicitBitVect
*getFPForMol(
const
ROMol
&mol,
const
FragCatalog
&fcat);
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private
:
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void
computeFP(
const
ROMol
&mol,
const
FragCatalog
&fcat,
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const
MatchVectType
&aidToFid,
ExplicitBitVect
*fp);
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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
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::FragFPGenerator
Definition:
FragFPGenerator.h:26
RDKIT_FRAGCATALOG_EXPORT
#define RDKIT_FRAGCATALOG_EXPORT
Definition:
export.h:281
RDKit::FragFPGenerator::FragFPGenerator
FragFPGenerator()
Definition:
FragFPGenerator.h:28
RDKit::MatchVectType
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)
Definition:
FragFPGenerator.h:24
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition:
ExplicitBitVect.h:29
export.h
GraphMol
FragCatalog
FragFPGenerator.h
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