From: Rajarshi G. <raj...@gm...> - 2010-10-21 13:15:49
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On Thu, Oct 21, 2010 at 8:42 AM, Egon Willighagen <ego...@gm...> wrote: > On Thu, Oct 21, 2010 at 2:34 PM, Rajarshi Guha <raj...@gm...> wrote: >> >> On Oct 21, 2010, at 6:53 AM, Egon Willighagen wrote: >> >>> On Thu, Oct 21, 2010 at 12:33 PM, Jules Kerssemakers >>> Alternatively, we define an UndefinedIsotope class, which formalizes >>> that we do not know the isotope, and another class for MixedIsotope >>> (for natural abundance mixtures, or so), etc, etc... >> >> Why would we need MixedIsotope? An atom can only ever be associated >> with a single isotope? Rather, a molecule may have atoms with >> different isotopic information > > If you write C2H4... which isotopes are that? We would actually > calculate the molecular mass from a isotope mixture, assuming natural > abundances... 99% 12C, 1% 13C... But the MolecularFormulaManipulator class already handles this by evaluating the weighted sum of each individual isotope for a given element. So the IAtomContainer for C2H4 would have two IAtom("C")'s - but each one would be associated with a different Isotope - so as far as I can see we don't need a MixedIsotope -- Rajarshi Guha NIH Chemical Genomics Center |