GasteigerCharges.h
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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
RDKit::computeGasteigerCharges
void computeGasteigerCharges(const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28