Update app.py

app.py

@@ -68,18 +68,26 @@ sns.set_theme(style='whitegrid')
 
 # --- FINGERPRINT CONFIGURATION ---
 # Create a dummy PubChem.xml if no XML files are found, to ensure fp_config is populated
-if not glob.glob('*.xml'):
+# Check if the 'padel_descriptors' directory exists, create it if not
+if not os.path.exists('padel_descriptors'):
+    os.makedirs('padel_descriptors')
+
+# Check for XML files within the 'padel_descriptors' folder
+xml_files = sorted(glob.glob('padel_descriptors/*.xml'))
+
+if not xml_files:
+    # If no XML files found in the directory, try to create a dummy one.
     try:
-        with open('PubChem.xml', 'w') as f:
+        with open('padel_descriptors/PubChem.xml', 'w') as f:
             f.write('')
+        xml_files = sorted(glob.glob('padel_descriptors/*.xml')) # Re-check after creating
     except IOError:
-        warnings.warn("Could not create a dummy 'PubChem.xml' file. Fingerprint calculation might fail if no .xml files are present.")
+        warnings.warn("Could not create a dummy 'PubChem.xml' file in 'padel_descriptors' folder. Fingerprint calculation might fail if no .xml files are present.")
 
-xml_files = sorted(glob.glob('*.xml'))
 if not xml_files:
     warnings.warn(
-        "No descriptor .xml files found. Fingerprint calculation will not be possible. "
-        "Please place descriptor XML files in the same directory as the script."
+        "No descriptor .xml files found in the 'padel_descriptors' folder. Fingerprint calculation will not be possible. "
+        "Please place descriptor XML files in the 'padel_descriptors' folder."
     )
 fp_config = {os.path.splitext(os.path.basename(file))[0]: file for file in xml_files}
 FP_list = sorted(list(fp_config.keys()))