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Digital Trials pipeline configured for WES

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Source-only snapshot of the cluster branch for WES execution. Large
reference files (HPA/MANE/ensemble FASTA, model weights, ~597 MB) are
omitted: they are baked into the container images at build time and
mounted from the dreamdock-data PVC at runtime, and exceed the Gitea
request size limit.

Pipeline entry point is main.nf, which orchestrates the biotransformer,
conplex and tissue modules as a single workflow. Ligand inputs are read
from the eureka workspace; protein_zarr and chembl_db come from the
dreamdock-data PVC.
This commit is contained in:
Olamide Isreal
2026-07-27 21:59:52 +01:00
commit 9e75f44f1a
86 changed files with 10142 additions and 0 deletions
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nf_metabol_screen_adaptive/execution_trace.txt Normal file
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task_id hash native_id name status exit submit duration realtime %cpu peak_rss peak_vmem rchar wchar
1 f9/21c381 3902375 METABOLITE_SCREEN FAILED 127 2025-07-21 03:07:11.554 35ms 18ms - - - - -