RDKit
Open-source cheminformatics and machine learning.
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 
16 namespace RDKit {
17 class ROMol;
18 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol *mol, int nIter = 12,
19  bool throwOnParamFailure = false);
20 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol &mol, int nIter = 12,
21  bool throwOnParamFailure = false);
22 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol &mol, std::vector<double> &charges,
23  int nIter = 12, bool throwOnParamFailure = false);
24 }
25 
26 #endif
RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges(const ROMol *mol, int nIter=12, bool throwOnParamFailure=false)
Std stuff.
Definition: Atom.h:30
#define RDKIT_PARTIALCHARGES_EXPORT
Definition: export.h:463