GasteigerCharges.h

Go to the documentation of this file.

//
//  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.
//
#include <RDGeneral/export.h>
#ifndef _RD_GASTEIGERCHARGES_H
#define _RD_GASTEIGERCHARGES_H
 
#include <vector>
 
namespace RDKit {
class ROMol;
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(
    const ROMol *mol, int nIter = 12, bool throwOnParamFailure = false);
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(
    const ROMol &mol, int nIter = 12, bool throwOnParamFailure = false);
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(
    const ROMol &mol, std::vector<double> &charges, int nIter = 12,
    bool throwOnParamFailure = false);
}  // namespace RDKit
 
#endif