baybe.utils.chemistry.smiles_to_fingerprint_features

baybe.utils.chemistry.smiles_to_fingerprint_features(smiles: Sequence[str], encoding: SubstanceEncoding, prefix: str | None = None, kwargs_conformer: dict | None = None, kwargs_fingerprint: dict | None = None)[source]

Compute molecular fingerprints for a list of SMILES strings.

Parameters:

  • smiles (Sequence[str]) – Sequence of SMILES strings.

  • encoding (SubstanceEncoding) – Encoding used to transform SMILES to fingerprints.

  • prefix (Optional[str]) – Name prefix for each descriptor (e.g., nBase –> <prefix>_nBase).

  • kwargs_conformer (Optional[dict]) – kwargs for conformer generator

  • kwargs_fingerprint (Optional[dict]) – kwargs for fingerprint generator

Return type:

DataFrame

Returns:

Dataframe containing fingerprints for each SMILES string.