RDKit
Open-source cheminformatics and machine learning.
FragmentCatalogUtils.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_FRAGMENT_CATALOG_UTILS_H__
12 #define __RD_FRAGMENT_CATALOG_UTILS_H__
13 
14 #include <GraphMol/RDKitBase.h>
15 #include "FragmentCatalogParams.h"
17 #include <iostream>
18 
19 namespace RDKit {
20 class ROMol;
21 
22 namespace MolStandardize {
23 class FragmentCatalogParams;
24 
25 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
26  std::string fileName);
27 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
28  std::istream &inStream, int nToRead = -1);
29 
30 } // namespace MolStandardize
31 } // namespace RDKit
32 
33 #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