baybe.utils.chemistry.smiles_to_mordred_features¶

baybe.utils.chemistry.smiles_to_mordred_features(smiles_list: list[str], prefix: str = '', dropna: bool = True)[source]¶

Compute Mordred chemical descriptors for a list of SMILES strings.

Parameters:

smiles_list (list[str]) – List of SMILES strings.
prefix (str) – Name prefix for each descriptor (e.g., nBase –> <prefix>_nBase).
dropna (bool) – If True, drops columns that contain NaNs.

Return type:

DataFrame

Returns:

Dataframe containing overlapping Mordred descriptors for each SMILES string.