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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