reaction.h

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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