8000 Enable Subset Neighbor Search (FDR) by cbielow · Pull Request #7565 · OpenMS/OpenMS · GitHub
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Enable Subset Neighbor Search (FDR) #7565

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Merged
merged 24 commits into from
Sep 6, 2024

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cbielow
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@cbielow cbielow commented Aug 12, 2024

Description

Implementation of subset neighbor search from Lin et al (10.1021/acs.jproteome.1c00483).
Actually only the generation of the Neighbor Database via extension of DecoyDatabase TOPP tool.
The rest can be done via FalseDiscoveryRate and IDFilter.

Checklist

  • Make sure that you are listed in the AUTHORS file
  • Add relevant changes and new features to the CHANGELOG file
  • I have commented my code, particularly in hard-to-understand areas
  • New and existing unit tests pass locally with my changes
  • Updated or added python bindings for changed or new classes (Tick if no updates were necessary.)

How can I get additional information on failed tests during CI

Click to expand If your PR is failing you can check out
  • The details of the action statuses at the end of the PR or the "Checks" tab.
  • http://cdash.openms.de/index.php?project=OpenMS and look for your PR. Use the "Show filters" capability on the top right to search for your PR number.
    If you click in the column that lists the failed tests you will get detailed error messages.

Advanced commands (admins / reviewer only)

Click to expand
  • /reformat (experimental) applies the clang-format style changes as additional commit. Note: your branch must have a different name (e.g., yourrepo:feature/XYZ) than the receiving branch (e.g., OpenMS:develop). Otherwise, reformat fails to push.
  • setting the label "NoJenkins" will skip tests for this PR on jenkins (saves resources e.g., on edits that do not affect tests)
  • commenting with rebuild jenkins will retrigger Jenkins-based CI builds

⚠️ Note: Once you opened a PR try to minimize the number of pushes to it as every push will trigger CI (automated builds and test) and is rather heavy on our infrastructure (e.g., if several pushes per day are performed).

@cbielow cbielow marked this pull request as ready for review August 14, 2024 11:52
@timosachsenberg
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nice addition.
can you elaborate how a full processing script (e.g., pseudo-code) could look like?
in this PR?

@cbielow
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cbielow commented Sep 4, 2024

good point. Working on it...

@cbielow
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cbielow commented Sep 5, 2024

here is an example pipeline, which now also exists as a TOPPAS example pipeline (TOPPAS -> Open Example file)
image

@cbielow
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cbielow commented Sep 6, 2024

tests pass, except for Mac (see libSVM issue).

@timosachsenberg timosachsenberg merged commit f57a3b9 into OpenMS:develop Sep 6, 2024
9 of 12 checks passed
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