00001 // 00002 // Copyright (C) 2003-2006 Rational Discovery LLC 00003 // 00004 // @@ All Rights Reserved @@ 00005 // This file is part of the RDKit. 00006 // The contents are covered by the terms of the BSD license 00007 // which is included in the file license.txt, found at the root 00008 // of the RDKit source tree. 00009 // 00010 #ifndef _RD_FRAG_CAT_GENERATOR_H_ 00011 #define _RD_FRAG_CAT_GENRATOR_H_ 00012 00013 #include <Catalogs/Catalog.h> 00014 #include "FragCatalogEntry.h" 00015 #include "FragCatParams.h" 00016 #include <GraphMol/Subgraphs/Subgraphs.h> 00017 00018 namespace RDKit { 00019 class ROMol; 00020 00021 typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int> FragCatalog; 00022 00023 00024 class FragCatGenerator { 00025 public: 00026 00027 FragCatGenerator() {} 00028 00029 unsigned int addFragsFromMol(const ROMol &mol, FragCatalog *fcat); 00030 }; 00031 } 00032 00033 #endif
1.7.1