00001 /********************************************************************** 00002 reaction.h - Handle chemical reactions (i.e., lists of reagents and products). 00003 00004 Copyright (C) 2004 by Chris Morley 00005 00006 This file is part of the Open Babel project. 00007 For more information, see <http://openbabel.sourceforge.net/> 00008 00009 This program is free software; you can redistribute it and/or modify 00010 it under the terms of the GNU General Public License as published by 00011 the Free Software Foundation version 2 of the License. 00012 00013 This program is distributed in the hope that it will be useful, 00014 but WITHOUT ANY WARRANTY; without even the implied warranty of 00015 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00016 GNU General Public License for more details. 00017 ***********************************************************************/ 00018 00019 #ifndef OB_REACT_H 00020 #define OB_REACT_H 00021 00022 #ifdef WIN32 00023 #pragma warning (disable : 4786) 00024 #endif 00025 00026 #include <vector> 00027 //#include <boost/shared_ptr.hpp> 00028 00029 using namespace std; 00030 00031 namespace OpenBabel 00032 { 00033 00034 class OBBase; 00035 00045 class OBAPI OBReaction : public OBBase 00046 { 00047 public: 00048 vector<OBMol*> reactants; 00049 vector<OBMol*> products; 00050 string title; 00051 }; 00052 00053 } 00054 #endif 00055