Menü
Decode BO descriptor suggestions back to nearest real molecules.
Mit Codex oder Claude installieren Kopieren Sie diesen Prompt, fügen Sie ihn in Codex, Claude oder einen anderen Assistant ein und lassen Sie die Skill-Seite prüfen und installieren.
Basierend auf der SOC-Berufsklassifikation
Orchestrate an end-to-end chemistry or materials optimization study from a plain-English research question to BO execution and a paper draft.
BO execution layer — initializes a run from a resolved experiment spec, records observations, and continues through suggest/observe/report.
Initialize a BO run from a dataset or explicit search-space JSON.
Generate a final BO report and summarize optimization status.
Run an external evaluator loop for a BO run using a pre-provisioned backend id.
Design and stabilize an expensive or fragile chemistry evaluator before BO setup.
| name | bo-decode-molecule-descriptors |
| description | Decode BO descriptor suggestions back to nearest real molecules. |
Use this skill when the BO engine has suggested descriptor vectors and the user wants the closest real molecules from a descriptor catalog.
uv run python -m bo_workflow.converters.molecule_descriptors decode \
--catalog <CATALOG_CSV> --query '<JSON>'
Optional flags: --k <N> (number of nearest neighbors, default 3).
rank, distance, and all non-descriptor metadata columns from the catalog (including original SMILES columns).--query accepts a JSON dict of descriptor values (inline JSON), matching engine suggestion x keys.--catalog is typically the catalog.csv from encode, but can be any external CSV with matching descriptor columns.