This is a custom adaptation of the original version of xMSannotator. It is a complete rewrite of the original functionality, following the same program structure.
GNU General Public License v3.0
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Improve isotopic pattern matching based on resolution #96
The rcdk computes the isotopic pattern without merging peaks based on resolution - this should be done to have a better match on the isotope abundances.
The
rcdkcomputes the isotopic pattern without merging peaks based on resolution - this should be done to have a better match on the isotope abundances.