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Read and write idXML files using pyopenms #52

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merged 23 commits into from
Oct 25, 2023

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jonasscheid
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@jonasscheid jonasscheid commented Oct 4, 2023

Added

  • io.idxml: Write support for idXML files, including merging an existing idXML with a PSMList 🎉
  • Docs: Add intersphinx links to other package documentation pages.

Changed

  • io.idxml: Use pyOpenMS instead of Pyteomics for reading idXML (~5x faster⚡)
  • Fixed Black formatting throughout project

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@jonasscheid jonasscheid marked this pull request as ready for review October 15, 2023 14:23
@jonasscheid
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Black reformatting mostly responsible for the number of files changed 😁
The PR also includes now tests for reading and writing idXML.

Ready to review @RalfG

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@jonasscheid thanks for this PR, we have an issue in quantms that depends on this PR. @RalfG we have tested the previous version and it is really not working. Can you help us and give priority to this PR and a new version of ms2rescore for me to test 😜. Thanks in advance.

@jonasscheid
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jonasscheid commented Oct 16, 2023

@ypriverol Can you test if the reader and writer do a proper job for you? Would be good to know before this can be merged

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@RalfG RalfG left a comment

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Great work, @jonasscheid! I did some benchmarking, and this implementation is about 5x faster at reading idXML than the previous version 🚀

Some more minor points that require attention and a bigger one (modification parsing) that did not seem to be working yet.

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@RalfG RalfG added this to the 0.7.0 milestone Oct 23, 2023
@RalfG RalfG added the enhancement Improvement of an existing feature label Oct 23, 2023
@RalfG RalfG merged commit 483f304 into compomics:main Oct 25, 2023
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@jonasscheid jonasscheid deleted the feature_write-idxml branch October 25, 2023 18:39
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3 participants