added calculation of exact masses

rformassspectrometry / MetaboCoreUtils

Core utilities for metabolomics.

https://rformassspectrometry.github.io/MetaboCoreUtils/index.html

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added calculation of exact masses #48

Closed michaelwitting closed 2 years ago

michaelwitting commented 2 years ago

load monoisotopes upon package loading
function for calculation of exact mass from formula

sgibb commented 2 years ago

load monoisotopes upon package loading

Is that a good idea? Would it slow things down (especially loading the package)? I would only load this if it is needed for the specific function, or?

jorainer commented 2 years ago

I would prefer to load the definitions upon package loading. Loading it each time we're using the function would have a negative effect on performance (e.g. if the function is used in a loop).