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 Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
