Sounds like a possible bug, but not completely clear what you're trying to do could you post an issue with example code on GitHub?
Thanks, John On Tue, 22 Mar 2022 at 21:06, Rob Smith <[email protected]> wrote: > Hello, > I've built a cdk workflow to generate IMolecularFormulas from a mass. The > workflow allows ranges of counts of different isotopes for different atoms. > So far, so good. > > The next step of the workflow is to generate IsotopePatterns for each > generated IMolecularFormula. > > I'm probably missing something, but I have spent quite some time writing > different approaches and verifications of what is happening. > > I have confirmed that the IMolecularFormulas outputted from the formula > generator step are producing non-natural isotope abundances as expected to > fit the range criteria. However, the IsotopePatternGenerator seems to > ignore these isotopes and print the pattern as if only natural abundances > are being used. > > Does the IsotopePatternGenerator not support non-standard isotope > abundances? Or am I missing a step here? > > I'd appreciate any insight anyone may have, as I've exhausted all code > permutations I can think of. > > Thank you for your time. > -Rob > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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