groupcontrib.h

Go to the documentation of this file.

/**********************************************************************
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.org/>

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

// This macro is used in DLL builds. If it has not
// been set in babelconfig.h, define it as nothing.
#ifndef OBDESC
 #define OBDESC
#endif

namespace OpenBabel
{

class OBDESC OBGroupContrib : public OBDescriptor
{
public:

 OBGroupContrib(const char* ID, const char* filename, const char* descr)
 : OBDescriptor(ID, false), _filename(filename), _descr(descr), _debug(false){}

 virtual const char* Description();

 virtual OBGroupContrib* MakeInstance(const std::vector<std::string>& textlines)
 {
 return new OBGroupContrib(textlines[1].c_str(),textlines[2].c_str(),textlines[3].c_str());
 }


 virtual double Predict(OBBase* pOb, std::string* param=NULL);

 private:
 bool ParseFile();

 const char* _filename;
 const char* _descr;
 std::vector<std::pair<OBSmartsPattern*, double> > _contribsHeavy; 
 std::vector<std::pair<OBSmartsPattern*, double> > _contribsHydrogen; 
 bool _debug;
};

/* The classes OBLogp, OBPSA and OBMR have been replaced by instances of
OBGroupContrib with different IDs.
So instead of:
 OBLogp logP;
 cout << "logP " << logP.Predict(mol) << endl;
use:
 OBDescriptor* pDesc = OBDescriptor::FindType("logP")
 if(pDesc)
 cout << "logP " << pDesc->Predict(&mol) << endl;
*/
} // end namespace OpenBabel

#endif // OB_GROUPCONTRIB_H