shuzhao-li-lab / JMS

Json's Metabolite Services
MIT License
1 stars 1 forks source link

Generate more 13C isotopologues #24

Open jmmitc06 opened 1 year ago

jmmitc06 commented 1 year ago

While working on Xasari, I realized it would be useful to have the JMS code that generates the C13 isotopologues for the adducts to be able to generate more than just the m+13C1 isotopologue.

This is a trivial modification; however, I want to check before doing this if I should keep the default behavior as generating only the m+13C1 isotopologue to preserve compatibility with existing tools.