Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -1329,7 +1329,8 @@ 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')
+        st.write('first')
+        st.write(existing_free_sasa)
         pdb_only = data[data.source == 'PDB']
         for pdbID in pdb_only.pdbID.to_list():
             st.write('here2')
@@ -1339,6 +1340,8 @@ def pdb(input_set, mode, impute):
                               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']
@@ -1352,11 +1355,10 @@ def pdb(input_set, mode, impute):
                               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(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')
-        st.write(out)
 
         print('Calculation RSA for Modbase Model Files...\n')
         modbase_only = data[data.source == 'MODBASE']
@@ -1368,7 +1370,11 @@ 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'