On 17/04/2008, Egon Willighagen <[EMAIL PROTECTED]> wrote:
> Submitted to SVN:
>
> formula =
> MolecularFormulaManipulator.getMajorIsotopeMolecularFormula("C11H17")
> MolecularFormulaManipulator.getNaturalExactMass(formula2)
>
> Does that solve your problem?
My starting point is a CDK Molecule. So I take this molecule. I need
to convert it into a molecular formula. Then I need to convert it to a
String representation. Next I use getMajorIsotopeMolecularFormula. And
finally I call getNaturalExactMass. I guess this solves the problem,
but it seems a very roundabout way of doing this. Maybe
getMajorIsotopeMolecularFormula could accept a MolecularFormula object
directly...?
> BTW, you mentioned 'still disappointed'... sorry for having missed
> your earlier request...
No earlier request - I meant that even after Miguel's explanation I
was not completely happy with the API. Your addition has removed my
disappointment :-)
Noel
>
> Egon
>
> --
> ----
> http://chem-bla-ics.blogspot.com/
>
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