Aggrescan3D

secondsPaperCodeProduction Ready

Predict aggregation propensity in protein structures and rationally design protein solubility

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_validated_runner_api_slurm_aggrescan3d
Storage: <5
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Production Ready. Optional hardening: expose uploaded PDB/chain controls in UI, cache a second benchmark structure, and document the Python 2.7 SIF runtime.

Python 2.7 upstream; conda-style envs fail on exFAT; upstream container pull did not complete. 2026-07-09T15:29:20+08:00 SOP promotion: Aggrescan3D validated through Ubuntu runner API remote job f1bd817f0897 / Slurm job 588 using staged source /media/nik/seagate_nik/bio_server/repos/aggrescan3d/upstream, Python 2.7 SIF /home/nik/bio_server_venvs/containers/python_2.7-slim.sif, and Python 2 target /home/nik/bio_server_venvs/aggrescan3d_py27_site. The run completed in 1.018 s on local benchmark 2gb1.pdb and produced 56 finite residue aggregation scores, min -3.5629, max 1.1983, mean -1.4135875, A3D total -79.1609, output PDB, PNG/SVG plots, A3D CSV/JSON, summary.json, results.csv, slurm.out, and slurm.err.