RDKit
Open-source cheminformatics and machine learning.
FragmentCatalogUtils.h
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1 //
2 // Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
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 RDKIT_MOLSTANDARDIZE_EXPORT std::vector<std::shared_ptr<ROMol>> readFuncGroups(
30  const std::vector<std::pair<std::string, std::string>> &data);
31 
32 } // namespace MolStandardize
33 } // namespace RDKit
34 
35 #endif
pulls in the core RDKit functionality
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:321
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::shared_ptr< ROMol > > readFuncGroups(std::string fileName)
Std stuff.
Definition: Abbreviations.h:19