PEP-Patch

1-5 minutesPaperCodeProduction Ready

Quantify surface electrostatic potentials

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_ready_hydrophobic_mode
Storage: <5
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Use validated hydrophobic residue-scale workflow; build tool SIF/overlay and validate APBS electrostatics/ANARCI CDR modes before enabling those modes broadly.

Production evidence 2026-07-01: source https://github.com/liedllab/surface_analyses revision 162a7c822acdedc9f281a7cc68efe88d8e33928f staged at /media/nik/seagate_nik/bio_server/tools/pep-patch. Runtime uses host Python 3.12 plus dependency target /media/nik/seagate_nik/bio_server/tools/pep-patch/artifacts/validation_20260701_codex/pydeps (~4.0G). Worker Slurm job 329 validated hydrophobic potential/patch detection on bundled trastuzumab PDB with Wimley-White scale. Real API runner job remote 75d44957f38e, Slurm 332 on cpu completed. Runtime 9.438s. Produced hydrophobic_patches.npz and hydrophobic_patches.ply; metrics: 9087 vertices, 18182 faces, 32 patches, hydrophobic potential range -2.514 to 2.3067. Downloadable artifacts include NPZ, PLY, results.csv, summary.json, stdout/stderr and slurm logs. Caveat: APBS electrostatics and ANARCI CDR modes were not validated.