/* 
* $Id$
*
*  Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
*  All rights reserved.
* 
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* modification, are permitted provided that the following conditions are
* met: 
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*       notice, this list of conditions and the following disclaimer.
*     * Redistributions in binary form must reproduce the above
*       copyright notice, this list of conditions and the following 
*       disclaimer in the documentation and/or other materials provided 
*       with the distribution.
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*       nor the names of its contributors may be used to endorse or promote 
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*/

%{
#include <GraphMol/Descriptors/MolDescriptors.h>
%}

%include <GraphMol/Descriptors/MolDescriptors.h>
%include <GraphMol/Descriptors/Lipinski.h>
%include <GraphMol/Descriptors/MolSurf.h>
%include <GraphMol/Descriptors/ConnectivityDescriptors.h>
%include <GraphMol/Descriptors/MQN.h>

%inline %{
  std::pair<double,double> calcCrippenDescriptors(const RDKit::ROMol &mol,
                                                   bool includeHs=true,bool force=false) {
    std::pair<double,double> res;
    RDKit::Descriptors::calcCrippenDescriptors(mol, res.first, res.second, includeHs, force);
    return res;
  }
  double calcMolLogP(const RDKit::ROMol &mol){
    double logp,mr;
    RDKit::Descriptors::calcCrippenDescriptors(mol,logp,mr);
    return logp;
  }
  double calcMolMR(const RDKit::ROMol &mol){
    double logp,mr;
    RDKit::Descriptors::calcCrippenDescriptors(mol,logp,mr);
    return mr;
  }

%}


