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mSorok / NaturalProductsOnline

Website code for COCONUT
https://coconut.naturalproducts.net/
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Exact mass would help mass spectrometry identification #52

Closed sneumann closed 3 years ago

sneumann commented 3 years ago

Hi, NPO includes the molecular_weight, but afaics not the exact monoisotopic mass. That would be really cool for people doing identification, and saves recalculating from the molecular formula upon database import. Is there a way to add that ? Or is that a design decision ? Yours, Steffen

robertsamples commented 3 years ago

This would be really fantastic we would like to search monoisotopic masses using the API.

trljcl commented 3 years ago

plus one on that

mSorok commented 3 years ago

Hi,

I included the possibility of retrieving NP entries via the API based on the molecular weight in the latest release (just forgot to notify it here). The description of how to use it is in the documentation section, I put this here for the example:

https://coconut.naturalproducts/net/api/search/molweight?minMass=800&maxMass=1000&maxHits=20

Note that you can also use only min or max.