/usr/include/openbabel-2.0/openbabel/groupcontrib.h is in libopenbabel-dev 2.3.2+dfsg-2.2build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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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, me@cheminformatics.eu
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/mol.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 OBGroupContrib groupcontrib.h <openbabel/groupcontrib.h>
\brief Handle group contribution algorithms.
This is the base class for calculations that use the JOELib2 contribution
algorithm.
*/
class OBDESC OBGroupContrib : public OBDescriptor
{
public:
/*! Predict the logP, MR, TPSA (each instance of OBGroupContrib
* uses different parameters loaded from its own datafile) for
* molecule mol using the group contributions algorithm from JOELib2.
*/
//! constructor. Each instance provides an ID and a datafile.
OBGroupContrib(const char* ID, const char* filename, const char* descr)
: OBDescriptor(ID, false), _filename(filename), _descr(descr){}
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; //! heavy atom contributions
std::vector<std::pair<OBSmartsPattern*, double> > _contribsHydrogen; //! hydrogen contributions
};
/* 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
//! \file groupcontrib.h
//! \brief Handle group contribution algorithms.
|