On Thu, Apr 17, 2008 at 10:14 AM, Noel O'Boyle <[EMAIL PROTECTED]> wrote:
> Thanks for the explanation. I'm still disappointed that trunk CDK is
> not able to calculate the molecular weight or molecular mass based on
> natural abundances (the two most common measures) by a simple function
> call (rather than having to specify the isotopes myself). Hopefully,
> these will be added by the next release. In the meanwhile, I think it
> is better for me to continue using CDK 1.0.2 where MFAnalyser is able
> to do everything I need.
Submitted to SVN:
formula = MolecularFormulaManipulator.getMajorIsotopeMolecularFormula("C11H17")
MolecularFormulaManipulator.getNaturalExactMass(formula2)
Does that solve your problem?
BTW, you mentioned 'still disappointed'... sorry for having missed
your earlier request...
Egon
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