MQN.h

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//
//  Copyright (C) 2013 Greg Landrum
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
 
/*! \file MQN.h
 
  \brief Use MolDescriptors.h in client code.
 
*/
#include <RDGeneral/export.h>
#ifndef __RD_MQN_H__
#define __RD_MQN_H__
#include <string>
 
#include <vector>
 
namespace RDKit {
class ROMol;
namespace Descriptors {
const std::string MQNVersion = "1.0.0";
 
//! calculates MQN descriptors
/*!
  Definition from
  Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification
  of Organic Molecules by Molecular Quantum Numbers."
  ChemMedChem 4, 1803–1805 (2009).
 
 
  \param mol        the molecule of interest
  \param force      (optional) calculate the values even if they are cached.
 
  \return a vector with the MQNs
 
*/
RDKIT_DESCRIPTORS_EXPORT std::vector<unsigned int> calcMQNs(const ROMol &mol,
                                                            bool force = false);
 
}  // end of namespace Descriptors
}  // end of namespace RDKit
 
#endif