RDCode: GasteigerCharges.h Source File

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# GasteigerCharges.h

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    00001 //
    00002 //  Copyright (C) 2003-2006 Rational Discovery LLC
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006 #ifndef _RD_GASTEIGERCHARGES_H
    00007 #define _RD_GASTEIGERCHARGES_H
    00008
    00009 namespace RDKit {
    00010   class ROMol;
    00011   void computeGasteigerCharges(const ROMol *mol, int nIter=12,
    00012                                bool throwOnParamFailure=false);
    00013 }
    00014
    00015 #endif
    00016
    00017