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bondtyper.h - Bond typer to perceive connectivity and bond orders/types. |
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Copyright (C) 2003-2005 by Geoffrey R. Hutchison |
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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_BONDTYPER_H |
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#define OB_BONDTYPER_H |
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#include "parsmart.hpp" |
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#include "data.hpp" |
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namespace OpenBabel |
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{ |
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// class introduction in bondtyper.cpp |
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// Used for "perceiving" bonds, e.g. in XYZ or QM files with no bond info. |
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class OBAPI OBBondTyper : public OBGlobalDataBase |
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{ |
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//! SMARTS patterns for functional group typing |
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std::vector<std::pair<OBSmartsPattern*, std::vector<int> > > _fgbonds; |
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public: |
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OBBondTyper(); |
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~OBBondTyper(); |
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//! \name OBBondTyper Database Utilities |
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//@{ |
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void ParseLine(const char*); |
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//! \return the size of the database (for error checking) |
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unsigned int GetSize() { return _fgbonds.size();} |
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//@} |
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//! \name Bond Perception Routines |
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//@{ |
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//! Assign bonds to functional groups based on the bond typer database |
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void AssignFunctionalGroupBonds(OBMol &mol); |
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//@} |
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}; |
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} |
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#endif // OB_BONDTYPER_H |
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//! \file bondtyper.h |
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//! \brief Bond typer to perceive connectivity and bond orders/types. |
