00001 // 00002 // Copyright (C) 2004-2007 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
1.5.3