RDCode: MolDescriptors.h Source File

# MolDescriptors.h

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    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