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Encode reaction SMILES into DRFP fingerprint features for BO.
Install with Codex or Claude Copy this prompt, paste it into Codex, Claude, or another assistant, and let it review the skill page and install it for you.
Based on SOC occupation classification
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-encode-drfp |
| description | Encode reaction SMILES into DRFP fingerprint features for BO. |
Use this skill when the user has a CSV with reaction SMILES and wants to convert it into numerical fingerprint features suitable for the BO engine.
uv run python -m bo_workflow.converters.reaction_drfp encode \
--input <CSV_PATH> --output-dir <DIR>
Optional flags: --rxn-col <COL> (default rxn_smiles), --n-bits <N> (default 128).
features_csv — path to the encoded features CSV (fingerprint bit columns + passthrough columns)catalog_csv — path to the catalog CSV (maps fingerprint rows back to original reaction SMILES)reactions — number of reactions encodedfingerprint_bits — number of bit columns generatedpassthrough_columns — non-SMILES columns carried through from the inputfeatures.csv is ready to pass directly to init --dataset.catalog.csv is needed later by decode to map BO suggestions back to real reactions.features.csv.