Boltz Small Molecule Screen

NewPaperCodeNeeds Token/License

Screen a small-molecule library against a target protein

Readiness

Readiness: Needs Token/License
Smoke: passed
Artifacts: passed
Production: needs_token_boltz_api_small_molecule_library_screen
Storage: API/token gated
Strategy: Authenticated Boltz API adapter; no local >5GB install should be attempted unless public exact local code is released.
Next: Provide Boltz API credentials/device login for `boltz-api small-molecule:library-screen`, then build an API-backed adapter that submits YAML input and downloads real screen results.

large model weights, structure DBs, docking/MD assets, or GPU stack likely >5GB 2026-07-16T20:35:00+08:00 SOP Need >5GB next-10 audit: remains Need >5GB. Registry still maps to boltz-small-molecule-screen-smoke and current cpu_tools implementation writes proxy docking_score_proxy results; no verified Boltz SIF/model/assets or non-proxy Slurm benchmark were available on shared storage. 2026-07-18T18:39:16+08:00 SOP Need >5GB active batch: Official Boltz small-molecule library screening is exposed through authenticated Boltz API/CLI, while the local registry still maps to boltz-small-molecule-screen-smoke and the current CPU tool emits proxy docking_score_proxy values. No public local exact product code was identified.