bondtyper.h Source File

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bondtyper.h
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    00001 /**********************************************************************
    00002 bondtyper.h - Bond typer to perceive connectivity and bond orders/types.
    00003
    00004 Copyright (C) 2003-2005 by Geoffrey R. Hutchison
    00005
    00006 This file is part of the Open Babel project.
    00007 For more information, see <http://openbabel.org/>
    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_BONDTYPER_H
    00020 #define OB_BONDTYPER_H
    00021
    00022 #include <openbabel/parsmart.h>
    00023 #include <openbabel/data.h>
    00024
    00025 namespace OpenBabel
    00026 {
    00027
    00028 // class introduction in bondtyper.cpp
    00029 // Used for "perceiving" bonds, e.g. in XYZ or QM files with no bond info.
    00030 class OBAPI OBBondTyper : public OBGlobalDataBase
    00031 {
    00033     std::vector<std::pair<OBSmartsPattern*, std::vector<int> > >        _fgbonds;
    00034 public:
    00035     OBBondTyper();
    00036     ~OBBondTyper();
    00037
    00039
    00040     void ParseLine(const char*);
    00042     size_t GetSize()                 { return _fgbonds.size();}
    00044
    00046
    00047
    00048     void AssignFunctionalGroupBonds(OBMol &mol);
    00050 };
    00051
    00052 }
    00053
    00054 #endif // OB_BONDTYPER_H
    00055

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