refactor(validation): use ml_id as primary ID, add chembl_id field

scripts/validate_macrolactone_db.py

@@ -50,8 +50,14 @@ def main():
     parser.add_argument(
         "--id-col",
         type=str,
+        default="ml_id",
+        help="ID column name (default: ml_id)",
+    )
+    parser.add_argument(
+        "--chembl-id-col",
+        type=str,
         default="IDs",
-        help="ID column name",
+        help="CHEMBL ID column name (default: IDs)",
     )
 
     args = parser.parse_args()
@@ -69,6 +75,7 @@ def main():
         sample_ratio=args.sample_ratio,
         smiles_col=args.smiles_col,
         id_col=args.id_col,
+        chembl_id_col=args.chembl_id_col,
     )
 
     results = validator.run(args.input)