RDKit: GasteigerCharges.h Source File

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GasteigerCharges.h
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1//
2// Copyright (C) 2003-2011 Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef _RD_GASTEIGERCHARGES_H
12#define _RD_GASTEIGERCHARGES_H
13
14#include <vector>
15
16namespace RDKit {
17class ROMol;
18 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(
19 const ROMol *mol, int nIter = 12, bool throwOnParamFailure = false);
20 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(
21 const ROMol &mol, int nIter = 12, bool throwOnParamFailure = false);
22 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(
23 const ROMol &mol, std::vector<double> &charges, int nIter = 12,
24 bool throwOnParamFailure = false);
25} // namespace RDKit
26
27#endif
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_PARTIALCHARGES_EXPORT
#define RDKIT_PARTIALCHARGES_EXPORT
Definition export.h:401
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::computeGasteigerCharges
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)