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assignments 1.0.0

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@jasenfinch jasenfinch released this 21 Feb 15:42
· 14 commits to master since this release
v1.0.0
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Learn about vigilant mode.

  • Added a NEWS.md file to track changes to the package.

  • The Assignment S4 class now inherits from the AssignmentParameters S4 class.

  • The molecular formula generation is now handled by mzAnnotation::ipMF().

  • Improved molecular formula selection routine based on the Seven Golden Rules from Kind et al. 2007.

  • The adduct and isotope assignment routine now conducted over multiple iterations.

  • Graphical components are now selected using an improved plausibility score.

  • Graphical components are now only retained if they contain at least one non-isotopic assignment.

  • The individual assignment step methods (calcCorrelations(), calcRelationships(), addIsoAssign(), transformAssign()) are now exported.

  • Added the availableTechniques() function to return the supported analytical techniques.

  • Numerous documentation improvements.

  • Added a usage introduction vignette.

  • The package documentation is now available at https://aberhrml.github.io/assignments/

Assets 2
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