stpy.utils.get_fingerprints_df

stpy.utils.get_fingerprints_df(df, smiles_col='smiles', fp='morgan', radius=3, fpSize=2048, dtype='uint8')

Compute fingerprints for all SMILES in a DataFrame. Returns a new column ‘{fp}_fp’ with fingerprint arrays. :type df: pd.DataFrame :param df: Input dataframe. :type df: pd.DataFrame :type smiles_col: str :param smiles_col: Column name containing SMILES strings. :type smiles_col: str :type fp: str :param fp: Fingerprint type. :type fp: str :type radius: int :param radius: Morgan radius (used where applicable). :type radius: int :type fpSize: int :param fpSize: Bit vector size for fingerprints that support it. :type fpSize: int :type dtype: str :param dtype: Output dtype: ‘bool’, ‘uint8’, ‘int8’. :type dtype: str

Returns:

DataFrame with new column ‘{fp}_fp’.

Return type:

pd.DataFrame