OpenConf

New5-30 minutesPaperCodeProduction Ready

Generate diverse small-molecule conformer ensembles with use-case presets

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_openconf_rapid
Storage: <5
Strategy: shared python312_slim.sif + openconf_py312_site with OpenConf/prism-pruner/RDKit rapid conformer generation
Next: Production Ready for OpenConf rapid conformer generation. Optional hardening: add analogue/ensemble presets and richer upload validation.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged OpenConf package/artifacts/runner. Upstream requires Python >=3.12 with numpy, RDKit, and prism-pruner and can use shared python312_slim plus overlay after staging. Kept Smoke Pending. 2026-07-05 18:24 +08:00 backend re-audit: no staged OpenConf package/artifacts/runner or prism-pruner object-store smoke artifacts found. Kept Smoke Pending. 2026-07-06 implementation pass: installed OpenConf 0.0.16 and prism-pruner 0.1.2 under /media/nik/seagate_nik/bio_server/envs/openconf_py312_site and ran direct Slurm job 446 at /media/nik/seagate_nik/bio_server/runs/openconf/smoke_20260706_034500. OpenConf rapid config generated 8 aspirin conformers with energies and wrote conformers.sdf, summary.json, results.csv, job.log, slurm.out, and slurm.err. 2026-07-08T12:05:56+08:00: Production Ready promotion: backend runner API job c6194e71b39b / Slurm job 544 completed cleanly using shared python312_slim.sif plus openconf_py312_site. OpenConf rapid generated 8 aspirin conformers with finite energies, conformers.sdf, zero-byte slurm.out/slurm.err, and results.csv.