Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -1333,6 +1333,7 @@ def pdb(input_set, mode, impute):
         pdb_only = data[data.source == 'PDB']
         for pdbID in pdb_only.pdbID.to_list():
             if pdbID not in existing_free_sasa:
+                st.write('I am here')
                 (run_freesasa(Path(path_to_output_files / 'pdb_structures' / f'{pdbID.lower()}.pdb'),
                               Path(path_to_output_files / 'freesasa_files' / f'{pdbID.lower()}.txt'),
                               include_hetatms=True,
@@ -1364,7 +1365,7 @@ def pdb(input_set, mode, impute):
         annotation_list += ['domainStartonPDB', 'domainEndonPDB']
 
         folder_path = path_to_output_files / 'freesasa_files'
-
+        st.write('folder_path', folder_path)
         aligner = Align.PairwiseAligner()
         print('Proceeding to 3D distance calculation...\n')
         data.domainEndonPDB = data.domainEndonPDB.astype(str)