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TIMS²Rescore-related fixes and improvements #161

Merged
merged 6 commits into from
Jul 20, 2024
Merged

TIMS²Rescore-related fixes and improvements #161

merged 6 commits into from
Jul 20, 2024

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RalfG
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@RalfG RalfG commented Jul 20, 2024

PR merges all changes made to main branch after timsRescore branch was merged following some git-related issues (reset and forced pushed). Commits that had to be kept were cherry-picked into this branch.


Added

  • Report: Include scatter plot of ionmob predicted CCS vs observed CCS
  • Docs: Add TIMS²Rescore docs and citation on README; more detailed docs on formula modifications; proofing of TIMS²Rescore docs page

Fixed

  • Fix argument mismatch bug in parse_psms (introduced in bc6c314)
  • CI: Fix Windows installer build

Changed

  • Dependencies: Update to MS²PIP v4.0.0, ms2rescore-rs v0.3.0

@RalfG RalfG merged commit 7ccb280 into main Jul 20, 2024
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@RalfG RalfG deleted the timsRescore branch July 20, 2024 21:50
@RalfG RalfG added this to the v3.1.0 milestone Jul 20, 2024
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3 participants