Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -1306,12 +1306,13 @@ def pdb(input_set, mode, impute):
         existing_free_sasa = list(Path(path_to_output_files / 'freesasa_files').glob("*"))
         existing_free_sasa = [str(i) for i in existing_free_sasa]
         existing_free_sasa = [i.split('/')[-1].split('.')[0] for i in existing_free_sasa]
-
+        st.write('existing_free_sasa', existing_free_sasa)
         print('Calculation RSA for PDB Structure Files...\n')
 
         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,
                               outdir=None, force_rerun=False, file_type='pdb'))