Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -1329,16 +1329,17 @@ def pdb(input_set, mode, impute):
         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]
         print('Calculation RSA for PDB Structure Files...\n')
-
+        st.write('here1')
         pdb_only = data[data.source == 'PDB']
         for pdbID in pdb_only.pdbID.to_list():
+            st.write('here2')
             if pdbID not in existing_free_sasa:
-                st.write('I am here')
+                st.write('here3')
                 (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'))
-
+        st.write('here4')
         print('Calculation RSA for SwissModel Files...\n')
         swiss_only = data[data.source == 'SWISSMODEL']
         swiss_dp = []
@@ -1350,6 +1351,12 @@ def pdb(input_set, mode, impute):
                 (run_freesasa(Path(path_to_output_files / 'swissmodel_structures' / f'{pdbID}.txt'),
                               Path(path_to_output_files / 'freesasa_files' / f'{pdbID}.txt'), include_hetatms=True,
                               outdir=None, force_rerun=False, file_type='pdb'))
+                st.write('HERErERE')
+        out = (run_freesasa(Path(path_to_output_files / 'swissmodel_structures' / f'{pdbID}.txt'),
+                              Path(path_to_output_files / 'freesasa_files' / f'{pdbID}.txt'), include_hetatms=True,
+                              outdir=None, force_rerun=False, file_type='pdb'))
+        st.write('şsfgjş')
+        st.write(out)
 
         print('Calculation RSA for Modbase Model Files...\n')
         modbase_only = data[data.source == 'MODBASE']