Feature/enhanced cc - Githubissues

pyQms / pyqms

pyQms, generalized, fast and accurate mass spectrometry data quantification

MIT License

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Feature/enhanced cc #8

Closed fu closed 5 years ago

fu commented 5 years ago

Enhanced ChemicalComposition so a) unimod xml is parsed only once and not every time the class is initialised b) _mass also can be used with e.g. TMT6Plex that contains 13C

fu commented 5 years ago

Added Test that checks for TMT6plex mass ... Thanks the review 👍

StSchulze commented 5 years ago

This might be slightly off topic but we should work on merging ChemicalComposition from Ursgal and pyQms ... ideally before adding more to either of the two.

But since I had assigned that task to myself some time ago, I just go with: looks good, approved :P