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Function port, compound- and pose set (issue 2264) - #253

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mwinokan merged 187 commits into
mwinokan:mainfrom
xchem:m2ms-2264-function-port
Jul 1, 2026
Merged

Function port, compound- and pose set (issue 2264)#253
mwinokan merged 187 commits into
mwinokan:mainfrom
xchem:m2ms-2264-function-port

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@kaliif

@kaliif kaliif commented Jul 1, 2026

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kaliif and others added 29 commits May 22, 2026 17:07
Check pose alignment uniqueness  (issue 2094 )
Implement data loading part of the workflow (issue 2230)
stashing unfinished work
Started work on analysis tools (partial 2231)
- DownloadService (services/download.py): async download_structures flow
  (POST -> poll task_status_url -> GET file), apo_desolv-only payload.
- HIPPO._ensure_apo_desolv_files(): lazy per-instance fetch into
  data/downloads/<project>/<target>; wipes prior downloads on init.
- declare requests dependency; add localhost stack URL to utils_frag.
- PoseModel.pose_path -> protein_link (field resolving apo-desolv paths).

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
Download - downloads protein structures from fragalysis given target, project and protein list
Auth - Checks if user has permissions to access target from ISPyB (but doesn't enforce it because library)

Had to merge auth path now because project info necessary for target download from frag.
Includes some bugfixes
end-to-end. Plotting not been tested yet
Not getting all the same results, needs some debugging
Appears to run workflow 2 with recipes (umbrella ticket 2231)
Necessary for testing with ssh tunnel to production database
attempt, because can't reproduce
@mwinokan
mwinokan merged commit 4482331 into mwinokan:main Jul 1, 2026
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6 participants