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v0.2.0-alpha

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@sdechaumet sdechaumet released this 29 Jan 15:13
· 26 commits to main since this release

Initial release with:

  • table with elements, losses, adducts, charges and isotopes
  • functions to parse formula, ion notations, html and latex notations
  • C++ function to search the elemental composition from a mass (using a restricted set of elements or not)
  • Full unit test
  • Companion functions to calculates masses, ions, deviations

To do:

  • Add functions for untargeted search
  • Add functions to annotate fragmentation spectra
  • Vignettes