INTERCAAT

1-5 minutesPaperCodeProduction Ready

Identify interface residues between protein chains using Voronoi tessellation

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: ready
Storage: <5
Strategy: shared python312_slim SIF + palm_py312_site NumPy/SciPy layer
Next: Production Ready for PDB interface contact analysis with query/interacting chain controls. Optional hardening: expose advanced INTERCAAT flags and richer parsed interaction tables in the GUI.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 triage: INTERCAAT appears small enough for the shared CPU path but still needs official source checkout and direct Slurm PDB/interface smoke before runner wiring. 2026-07-05 SOP batch recheck: backend inventory found no staged INTERCAAT source/env/artifacts/runner. Upstream is small structure/interface contact analysis and fits shared CPU SIF or small compiled/binary SIF strategy after materialization. Kept Smoke Pending. 2026-07-05 18:21 +08:00 backend re-audit: no staged InterCAAT source/env/artifacts/runner found under shared backend root; no successful direct Slurm interface smoke evidence. Kept Smoke Pending. 2026-07-05 23:06 +08:00 implementation pass: official InterCAAT source rev bb759232b259ff7da22686467d5a922807b2580f was staged under /media/nik/seagate_nik/bio_server/tools/intercaat/source/intercaat. Direct Slurm job 432 ran the two README sample commands with shared python312_slim.sif, explicit /media/nik/seagate_nik bind, and palm_py312_site NumPy/SciPy. Outputs matched bundled expected_output_1.txt and expected_output_2.txt exactly (0 diff lines); artifacts are under /media/nik/seagate_nik/bio_server/runs/intercaat/smoke_20260705_230600: summary.json, results.csv, results_1.txt, results_2.txt, diff files, job.log, slurm.out, slurm.err. 2026-07-07 20:46 +08:00 production validation: real INTERCAAT runner adapter wired and deployed to Ubuntu backend. Runner API remote job 88af95c4f41c / Slurm job 510 completed using shared python312_slim.sif plus palm_py312_site. Validation used bundled 1cph.pdb with query chain B and interacting chain A, produced input.pdb, intercaat_results.txt, intercaat_expected.diff, results.csv, summary.json, intercaat.stderr, job.log, slurm.out, and slurm.err. Runtime 3.655s; output had 259 lines and matched upstream expected_output_1.txt with zero diff lines.