Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -1332,22 +1332,15 @@ def pdb(input_set, mode, impute):
         st.write('first')
         st.write(existing_free_sasa)
         pdb_only = data[data.source == 'PDB']
-        st.write(data)
-        st.write(pdb_only)
-        st.write(swiss_only)
-        st.write(modbase_only)
+
         
         for pdbID in pdb_only.pdbID.to_list():
-            st.write('here2')
             if pdbID not in existing_free_sasa:
-                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'))
-            else:
-                st.write('In list')
-        st.write('here4')
+
         print('Calculation RSA for SwissModel Files...\n')
         swiss_only = data[data.source == 'SWISSMODEL']
         swiss_dp = []
@@ -1359,11 +1352,7 @@ 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')
-        st.write(Path(path_to_output_files / 'swissmodel_structures' / f'{pdbID}.txt'))
-        st.write(Path(path_to_output_files / 'freesasa_files' / f'{pdbID}.txt'))
 
-        st.write('şsfgjş')
 
         print('Calculation RSA for Modbase Model Files...\n')
         modbase_only = data[data.source == 'MODBASE']
@@ -1375,11 +1364,7 @@ def pdb(input_set, mode, impute):
                               outdir=None, force_rerun=False, file_type='pdb'))
 
         # This annotation list is different than the prev one, keep it.
-        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('second time')
-        st.write(existing_free_sasa)
+
         annotation_list += ['domainStartonPDB', 'domainEndonPDB']
 
         folder_path = path_to_output_files / 'freesasa_files'