MolDescriptors.h

Go to the documentation of this file.
00001 //
00002 //  Copyright (C) 2004-2008 Greg Landrum and Rational Discovery LLC
00003 //
00004 //   @@ All Rights Reserved  @@
00005 //
00006 
00007 #ifndef _RD_MOLDESCRIPTORS_H_
00008 #define _RD_MOLDESCRIPTORS_H_
00009 
00010 #include <GraphMol/Descriptors/Crippen.h>
00011 #include <GraphMol/Descriptors/AtomPairs.h>
00012 #include <GraphMol/Descriptors/MolSurf.h>
00013 
00014 namespace RDKit{
00015   class ROMol;
00016   namespace Descriptors {
00017     /*!
00018       Calculates a molecule's molecular weight
00019 
00020       \param mol        the molecule of interest
00021       \param onlyHeavy  (optional) if this is true (the default is false),
00022           only heavy atoms will be included in the MW calculation
00023 
00024       \return the AMW
00025     */
00026     double CalcAMW(const ROMol &mol,bool onlyHeavy=false);
00027 
00028   } // end of namespace Descriptors
00029 } //end of namespace RDKit
00030 
00031 #endif