RDKit
Open-source cheminformatics and machine learning.
TransformCatalogUtils.h
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1 //
2 // Copyright (C) 2018 Susan H. Leung
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef __RD_TRANSFORM_CATALOG_UTILS_H__
12 #define __RD_TRANSFORM_CATALOG_UTILS_H__
13 
14 #include <GraphMol/RDKitBase.h>
15 #include "TransformCatalogParams.h"
18 #include <iostream>
19 
20 namespace RDKit {
21 class ROMol;
22 
23 namespace MolStandardize {
24 class TransformCatalogParams;
25 
26 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ChemicalReaction>>
27 readTransformations(std::string fileName);
28 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ChemicalReaction>>
29 readTransformations(std::istream &inStream, int nToRead = -1);
30 
31 } // namespace MolStandardize
32 } // namespace RDKit
33 
34 #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