RDKit
Open-source cheminformatics and machine learning.
FragmentCatalogUtils.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_UTILS_H__
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#define __RD_FRAGMENT_CATALOG_UTILS_H__
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#include <
GraphMol/RDKitBase.h
>
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#include "
FragmentCatalogParams.h
"
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#include <
GraphMol/Substruct/SubstructMatch.h
>
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#include <iostream>
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namespace
RDKit
{
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class
ROMol;
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namespace
MolStandardize {
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class
FragmentCatalogParams;
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RDKIT_MOLSTANDARDIZE_EXPORT
std::vector<std::shared_ptr<ROMol>>
readFuncGroups
(
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std::string fileName);
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RDKIT_MOLSTANDARDIZE_EXPORT
std::vector<std::shared_ptr<ROMol>>
readFuncGroups
(
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std::istream &inStream,
int
nToRead = -1);
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}
// namespace MolStandardize
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}
// namespace RDKit
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#endif
FragmentCatalogParams.h
RDKitBase.h
pulls in the core RDKit functionality
RDKit::MolStandardize::readFuncGroups
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::shared_ptr< ROMol > > readFuncGroups(std::string fileName)
RDKit
Std stuff.
Definition:
Atom.h:30
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition:
export.h:437
SubstructMatch.h
export.h
GraphMol
MolStandardize
FragmentCatalog
FragmentCatalogUtils.h
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