wfondrie / depthcharge

A deep learning toolkit for mass spectrometry
https://wfondrie.github.io/depthcharge/
Apache License 2.0
59 stars 18 forks source link

Update API and add support for small molecules #43

Closed wfondrie closed 5 months ago

wfondrie commented 9 months ago

This PR makes some pretty large API changes, but provide a lot more flexibility than before.

Changed

Added

Next PR will be docs!

codecov[bot] commented 9 months ago

Codecov Report

Attention: Patch coverage is 94.65241% with 10 lines in your changes are missing coverage. Please review.

Project coverage is 96.13%. Comparing base (bd2861f) to head (38287c9).

Files Patch % Lines
depthcharge/tokenizers/peptides.py 87.09% 4 Missing :warning:
depthcharge/tokenizers/tokenizer.py 81.25% 3 Missing :warning:
depthcharge/transformers/analytes.py 95.65% 3 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #43 +/- ## ========================================== + Coverage 92.48% 96.13% +3.65% ========================================== Files 22 24 +2 Lines 971 957 -14 ========================================== + Hits 898 920 +22 + Misses 73 37 -36 ```

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wfondrie commented 5 months ago

Thanks a lot @bittremieux! It turns out a missed a lot of documentation and you caught at least two potential bugs 🎉

Sorry the update has so many new changes - Ruff updated and apparently added another rule to the autoformatting.

wfondrie commented 5 months ago

I'm going to go ahead and merge so I can build atop this. @bittremieux, if there's anything else please let me know and I'll address it in a fresh PR!