Releases · compomics/ms2rescore

Missing precursor information (retention time and ion mobility) is now parsed in Rust using mzdata and timsrust, adding the new ms2rescore-rs package. This change also adds support for Bruker TDF and miniTDF raw files for this feature.
Use single quotes instead of back ticks when logging strings for improved Rich formatting.
Reactivate tests in CI.

Fix writing of FlashLFQ output file with Mokapot when PSM List run fields are empty.
Write partial report when confidence before could not be calculated (e.g., when no PSMs identified before rescoring)

Windows installer Includes changes from upstream tools:

Full Changelog: v3.0.2...v3.0.3

Assets 3

15 Mar 12:11

v3.0.2

Fixed

Remove PSMs with invalid amino acids to avoid errors in feature generators (#126 )

Assets 3

22 Feb 12:07

RalfG

v3.0.1

Improved exception handling and logging for report generation
Update deeplc_retrainer version
Pin Numpy version for Python 3.11 (incompatibility between pyGAM, sklearn, and tensorflow)

Full Changelog: v3.0.0...v3.0.1

Assets 3

30 Nov 12:09

RalfG

v3.0.0

Use of psm_utils to support over 10 PSM file formats from different search engines
Support for mzML (MGF still supported)
HTML output with interactive charts for quality control and result inspection
High modularity in Python package to faciliate implementation in other workflows
Documentation on https://ms2rescore.readthedocs.io
ionmob feature generator for ion mobility CCS predictions
mokapot rescoring engine for more efficient rescoring
New graphical user interface with one-click installer for Windows
Many minor improvements (read more in our preprint: https://doi.org/10.26434/chemrxiv-2023-rvr9n)

Full Changelog: v2.1.3...v3.0.0

Assets 3

01 Nov 19:42

RalfG

v3.0.0-b5

Fix build of Windows PyInstaller by @RalfG in #102
Better logging for modification mapping; fix pyOpenMS issue in Dockerfile by @ArthurDeclercq in #103

Full Changelog: v3.0.0b4...v3.0.0-b5