RDKit: GasteigerCharges.h Source File

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00001 //
00002 //  Copyright (C) 2003-2011 Rational Discovery LLC
00003 //
00004 //   @@ All Rights Reserved @@
00005 //  This file is part of the RDKit.
00006 //  The contents are covered by the terms of the BSD license
00007 //  which is included in the file license.txt, found at the root
00008 //  of the RDKit source tree.
00009 //
00010 #ifndef _RD_GASTEIGERCHARGES_H
00011 #define _RD_GASTEIGERCHARGES_H
00012 
00013 #include <vector>
00014 
00015 namespace RDKit {
00016   class ROMol;
00017   void computeGasteigerCharges(const ROMol *mol, int nIter=12,
00018                                bool throwOnParamFailure=false);
00019   void computeGasteigerCharges(const ROMol &mol, int nIter=12,
00020                                bool throwOnParamFailure=false);
00021   void computeGasteigerCharges(const ROMol &mol,std::vector<double> &charges,
00022                                int nIter=12,bool throwOnParamFailure=false);
00023 }
00024 
00025 #endif
00026 
00027