LogP

secondsCodeProduction Ready

Predict molecular lipophilicity (LogP)

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_rdkit_crippen_logp
Storage: <5
Strategy: shared python312_slim.sif + existing RDKit/FPSim2 chemistry Python layer; xTB mode deferred
Next: Production Ready. Optional hardening: add xTB/QM mode after 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 LogP runner/artifacts, but shared RDKit code path exists from other tools. Crippen LogP can be smoked without a new SIF; xTB mode is deferred until xTB runtime exists. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: no staged LogP runner/artifacts/direct Slurm smoke found; shared RDKit-capable packages are reuse potential only. Kept Smoke Pending. 2026-07-06 01:30 +08:00 implementation pass: ran direct Slurm job 439 at /media/nik/seagate_nik/bio_server/runs/logp/smoke_20260706_013000 using shared python312_slim.sif and RDKit 2026.03.3 from the chemistry env. RDKit Crippen.MolLogP smoke produced summary.json and results.csv for aspirin, benzene, and ethanol with plausible values: aspirin 1.3101, benzene 1.6866, ethanol -0.0014, plus job.log, slurm.out, and slurm.err. 2026-07-08T11:39:15+08:00: Production Ready promotion: backend runner API job 0ece368f1092 / Slurm job 540 completed cleanly. RDKit Crippen LogP adapter produced zero-byte slurm.out/slurm.err and plausible values for aspirin, benzene, and ethanol.