Conformer Generation

5-30 minutesPaperCodeProduction Ready

Generate, cluster, and energy-rank molecular conformers

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_rdkit_etkdg
Storage: <5
Strategy: shared python312_slim.sif + existing RDKit/FPSim2 chemistry Python layer for ETKDG; CREST/xTB mode deferred
Next: Production Ready for RDKit ETKDG/UFF mode. Optional hardening: keep CREST/xTB mode disabled until QM CPU SIF validation.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged conformer-generation source/CREST/SIF/artifacts/runner. RDKit ETKDG mode can be smoked with existing RDKit-capable chemistry runtime, but full CREST/xTB/r2SCAN path needs small chemistry/QM SIF staging. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged conformer source/container/artifacts/runner found; existing RDKit path is reuse potential only, not smoke evidence. Kept Smoke Pending. 2026-07-06 01:38 +08:00 implementation pass: ran direct Slurm job 441 at /media/nik/seagate_nik/bio_server/runs/conformer-generation/smoke_20260706_013800 using shared python312_slim.sif and RDKit 2026.03.3. RDKit ETKDGv3 + UFF minimization generated 8 ibuprofen conformers, wrote conformers.sdf (23 KB), summary.json, results.csv, job.log, slurm.out, and slurm.err. Full CREST/xTB/r2SCAN mode remains deferred until a QM chemistry SIF exists. 2026-07-08T11:39:15+08:00: Production Ready promotion: backend runner API job 5bca793ed0f4 / Slurm job 542 completed cleanly. RDKit ETKDGv3/UFF adapter produced zero-byte slurm.out/slurm.err, 8 finite-energy ibuprofen conformers, and conformers.sdf.