I'm really not sure I understand your use case. I interpreted your question
as "I want to use the OBIsotopeTable to find the integer associated with
the most common isotope". In code, that shows up something like:
int atomicNum = 6; // carbon
double exactMass = isotab.GetExactMass(atomicNum);
int isotopeNum = (int)rint(exactMass);
If that's not what you're thinking, can you be a bit more specific? I'm not
sure I understand "validate a list of chemical shifts". I mean, do you want
something which says carbon-11 is basically nonexistent? If so, no you
can't use Open Babel for that since we don't store or tabulate the
abundance of isotopes, only the isotopic masses and the mass for the most
common form.
Hope that helps,
-Geoff
On Wed, Nov 13, 2013 at 5:52 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> On 11/13/2013 04:34 PM, Geoffrey Hutchison wrote:
> > I'm not sure what you want. You want to know that the most common isotope
> > (0) is, in fact, carbon 13 or something? I mean, you can round the exact
> > mass and this will give you the isotope. I can't think of a
> > counter-example. Can you?
>
> No, but you can't extend this to e.g. finding valid isotopes for an
> element. So if I wanted to validate a list of chemical shifts that
> includes a value for carbon 11, I wouldn't be able to use OpenBabel for
> that.
>
> Besides, when you say "round", do you mean truncate, or round as in
> "round(2.675, 2) gives 2.67 instead of the expected 2.68"?
>
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
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