00001 // 00002 // Copyright (C) 2004-2010 Greg Landrum and 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 00011 #ifndef _RD_MOLDESCRIPTORS_H_ 00012 #define _RD_MOLDESCRIPTORS_H_ 00013 00014 #include <GraphMol/Descriptors/Crippen.h> 00015 #include <GraphMol/Descriptors/MolSurf.h> 00016 #include <GraphMol/Descriptors/Lipinski.h> 00017 00018 namespace RDKit{ 00019 class ROMol; 00020 namespace Descriptors { 00021 /*! 00022 Calculates a molecule's average molecular weight 00023 00024 \param mol the molecule of interest 00025 \param onlyHeavy (optional) if this is true (the default is false), 00026 only heavy atoms will be included in the MW calculation 00027 00028 \return the AMW 00029 */ 00030 double calcAMW(const ROMol &mol,bool onlyHeavy=false); 00031 /*! 00032 Calculates a molecule's exact molecular weight 00033 00034 \param mol the molecule of interest 00035 \param onlyHeavy (optional) if this is true (the default is false), 00036 only heavy atoms will be included in the MW calculation 00037 00038 \return the exact MW 00039 */ 00040 double calcExactMW(const ROMol &mol,bool onlyHeavy=false); 00041 /*! 00042 Calculates a molecule's formula 00043 00044 \param mol the molecule of interest 00045 00046 \return the formula as a string 00047 */ 00048 std::string calcMolFormula(const ROMol &mol); 00049 00050 } // end of namespace Descriptors 00051 } //end of namespace RDKit 00052 00053 #endif
1.7.1