LibInvent

secondsPaperCodeNeeds Token/License

Given a scaffold, decorate it to generate molecules

Readiness

Readiness: Needs Token/License
Smoke: passed
Artifacts: passed
Production: blocked_license_openeye
Storage: <5
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Provide/install OpenEye toolkit and license, then build a clean legacy-compatible shared env/container and rerun scaffold-decoration benchmark to nonempty molecule outputs.

SOP validation used upstream Lib-INVENT at revision 84bcf5ace4b8c02012cf32fee4cdc2bc6e319c4d; source 593M plus reused 1.7G REINVENT4 deps and 22M Lib-INVENT deps. Real Slurm job 331 failed before inference with ModuleNotFoundError: openeye. Upstream is legacy Python 3.7-era and requires OpenEye toolkit/license via reinvent_scoring ROCS components. Bundled priors are present but no molecules produced.