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tim |
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reaction.h - Handle chemical reactions (i.e., lists of reagents and products). |
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Copyright (C) 2004 by Chris Morley |
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_REACT_H |
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#define OB_REACT_H |
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#ifdef WIN32 |
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#pragma warning (disable : 4786) |
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#endif |
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#include <vector> |
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//#include <boost/shared_ptr.hpp> |
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using namespace std; |
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namespace OpenBabel |
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{ |
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class OBBase; |
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//!\brief Used to store chemical reactions (i.e., reactants -> products) |
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//! |
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//! Reactants and products stored as pointers to molecules stored elsewhere, |
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//! since the molecules may be involved in other reactions. |
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//! |
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//! For performing actual reaction transformations (i.e., deleting atoms, |
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//! changing bonds, etc.) use the OBChemTsfm class. |
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class OBAPI OBReaction : public OBBase |
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{ |
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public: |
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vector<OBMol*> reactants; |
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vector<OBMol*> products; |
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string title; |
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}; |
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} |
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#endif |
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//! \file reaction.h |
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//! \brief Handle chemical reactions (i.e., lists of reagents and products). |
