Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -221,6 +221,7 @@ def pdb(input_set, mode, impute):
 
             cnt = 0
             for search in pdbs:
+                st.write('pdb',pdb)
                 try:
                     if search.lower() not in existing_pdb:
 
@@ -228,6 +229,7 @@ def pdb(input_set, mode, impute):
                         pdb_url = f"https://files.rcsb.org/download/{search}.pdb"
                         # Set the path within your Hugging Face space where you want to store the PDB files
                         pdb_folder_path = Path(path_to_output_files / 'pdb_structures')
+                        st.write(pdb_folder_path)
                         # Extract the PDB filename from the URL
                         pdb_filename = pdb_url.split("/")[-1]
 
@@ -281,6 +283,8 @@ def pdb(input_set, mode, impute):
                     pdb_info.at[index, 'resolution'] = 'nan'
                     index += 1
                 cnt += 1
+            st.write('pdb_info')
+            
             st.write(pdb_info)
             print('PDB file processing finished..')
             for filename in list(Path(path_to_output_files / 'pdb_structures').glob("*")):
@@ -304,7 +308,8 @@ def pdb(input_set, mode, impute):
 
             uniprot_matched = uniprot_matched.merge(pdb_fasta, on=['pdbID', 'chain'], how='left')
             uniprot_matched = uniprot_matched.astype(str)
-
+            st.write('uniprot_matched')
+            st.write(uniprot_matched)
             with_pdb = uniprot_matched[(uniprot_matched.pdbID != 'nan') & (
                     (uniprot_matched.resolution != 'nan') & (uniprot_matched.resolution != 'OT') & (
                     uniprot_matched.resolution != 'None'))].drop_duplicates()
@@ -313,6 +318,7 @@ def pdb(input_set, mode, impute):
                     uniprot_matched.resolution == 'None'))]
             no_pdb = no_pdb[~no_pdb.datapoint.isin(with_pdb.datapoint.to_list())]
             no_pdb.drop(columns=['chain', 'pdbID', 'pdbSequence', 'resolution'], inplace=True)
+            st.write('with_pdb')
             st.write(with_pdb)
             print(
                 'PDB Information successfully added...\nPDB structures are found for %d of %d.\n%d of %d failed to match with PDB structure.\n'