diff --git a/medchem/structural/lilly_demerits/_lilly.py b/medchem/structural/lilly_demerits/_lilly.py index 274a26f..ebb5c58 100644 --- a/medchem/structural/lilly_demerits/_lilly.py +++ b/medchem/structural/lilly_demerits/_lilly.py @@ -46,7 +46,7 @@ def parse_output(rowlist): ] ) flux = io.StringIO(content) - df = pd.read_csv(flux, sep=r"\s+", doublequote=True, names=["smiles", "ID", "reasons"]) + df = pd.read_csv(flux, sep=" ", doublequote=True, names=["smiles", "ID", "reasons"]) df["ID"] = pd.to_numeric(df["ID"]) df["reasons"] = df["reasons"].apply(lambda x: x.strip("'") if x and isinstance(x, str) else x) return df