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Hello! Our team is several years late on this message, but happy to revive this conversation if there is still interest. Feel free to email me at: christine.chang (at) pnnl.gov
Would you all be interested in working on this together with the GNPS Mass Spec Calculator?
I think we could totally benefit from what you all are doing and making it in web api form. We have a rudimentary form already online:
https://gnps-structure.ucsd.edu/dashinterface/
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