Fix check for unlabeled/labeled compounds so ISTD atlas compounds are…

… in the correct order

metatlas/io/metatlas_get_data_helper_fun.py

@@ -41,8 +41,9 @@ def sort_atlas_csv(input_csv: str, column1: str, column2: str, istd_atlas: bool)
     # Sort the DataFrame based on the specified columns in ascending order
     if istd_atlas == True:
         if 'label' in df.columns:
-            if 'unlabeled' not in df['label'].values:
-                logger.info("Warning: The designation 'unlabeled' does not appear in the 'label' column. Only set 'istd_atlas' to True if this is an internal standard atlas with isotopic labeling.")
+            if not df['label'].str.contains('unlabeled').any():
+                logger.info("Warning: The designation 'unlabeled' does not appear in the 'label' column. Only set 'istd_atlas' to True if this is an internal standard atlas with isotopic labeling. Exiting!")
+                sys.exit(1)
             df['rt_peak'] = df.apply(lambda row: row['rt_peak'] + 0.1 if 'unlabeled' in row['label'] else row['rt_peak'], axis=1)
             sorted_df = df.sort_values(by=[column1, column2], ascending=[True, True])
             sorted_df['rt_peak'] = sorted_df.apply(lambda row: row['rt_peak'] - 0.1 if 'unlabeled' in row['label'] else row['rt_peak'], axis=1)