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//
//  Copyright (C) 2003-2011 Rational Discovery LLC
//
//   @@ 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.
//
#ifndef _RD_GASTEIGERCHARGES_H
#define _RD_GASTEIGERCHARGES_H

#include <vector>

namespace RDKit {
class ROMol;
void computeGasteigerCharges(const ROMol *mol, int nIter = 12,
                             bool throwOnParamFailure = false);
void computeGasteigerCharges(const ROMol &mol, int nIter = 12,
                             bool throwOnParamFailure = false);
void computeGasteigerCharges(const ROMol &mol, std::vector<double> &charges,
                             int nIter = 12, bool throwOnParamFailure = false);
}

#endif