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" 16 #include <GraphMol/Substruct/SubstructMatch.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 34