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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
RDKit::ROMol
Definition ROMol.h:285
export.h
RDKIT_PARTIALCHARGES_EXPORT
#define RDKIT_PARTIALCHARGES_EXPORT
Definition export.h:409
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::computeGasteigerCharges
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)