RDKit
Open-source cheminformatics and machine learning.
TransformCatalogUtils.h
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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_TRANSFORM_CATALOG_UTILS_H__
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#define __RD_TRANSFORM_CATALOG_UTILS_H__
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#include <
GraphMol/RDKitBase.h
>
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#include "
TransformCatalogParams.h
"
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#include <
GraphMol/Substruct/SubstructMatch.h
>
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#include <
GraphMol/ChemReactions/Reaction.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
TransformCatalogParams;
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RDKIT_MOLSTANDARDIZE_EXPORT
std::vector<std::shared_ptr<ChemicalReaction>>
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readTransformations
(std::string fileName);
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RDKIT_MOLSTANDARDIZE_EXPORT
std::vector<std::shared_ptr<ChemicalReaction>>
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readTransformations
(std::istream &inStream,
int
nToRead = -1);
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}
// namespace MolStandardize
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}
// namespace RDKit
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#endif
TransformCatalogParams.h
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
RDKit
Std stuff.
Definition:
Atom.h:30
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition:
export.h:437
RDKit::MolStandardize::readTransformations
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::shared_ptr< ChemicalReaction > > readTransformations(std::string fileName)
SubstructMatch.h
export.h
GraphMol
MolStandardize
TransformCatalog
TransformCatalogUtils.h
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