groupcontrib.h

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/**********************************************************************
groupcontrib.h - Handle group contribution algorithms.
 
Copyright (C) 2007      by Tim Vandermeersch
              2001-2007 by Stephen Jelfs
              2001-2007 by Joerg Kurt Wegner, [email protected]

Original version: JOELib2, http://joelib.sf.net
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
 
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

#ifndef OB_GROUPCONTRIB_H
#define OB_GROUPCONTRIB_H

#include <openbabel/mol.h>
#include <openbabel/parsmart.h>

namespace OpenBabel
{
  // class introduction in groupcontrib.cpp
  class OBAPI OBGroupContrib
  {
    public:
      OBGroupContrib();
      ~OBGroupContrib();
    protected:
      bool ParseFile(const char *filename);
      double GroupContributions(OBMol &mol);
   private:
      std::vector<std::pair<OBSmartsPattern*, double> > _contribsHeavy; 
      std::vector<std::pair<OBSmartsPattern*, double> > _contribsHydrogen; 
  };

  // class introduction in groupcontrib.cpp
  class OBAPI OBLogP: public OBGroupContrib
  {
    public:
      OBLogP();
      ~OBLogP();
      double Predict(OBMol &mol);
  };
  
  // class introduction in groupcontrib.cpp
  class OBAPI OBPSA: public OBGroupContrib
  {
    public:
      OBPSA();
      ~OBPSA();
      double Predict(OBMol &mol);
  };

  // class introduction in groupcontrib.cpp
  class OBAPI OBMR: public OBGroupContrib
  {
    public:
      OBMR();
      ~OBMR();
      double Predict(OBMol &mol);
  };


} // end namespace OpenBabel

#endif // OB_GROUPCONTRIB_H

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This file is part of the documentation for Open Babel, version 2.1.0.

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