Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -1379,21 +1379,28 @@ def pdb(input_set, mode, impute):
         data['pdbSequence'] = data['pdbSequence'].str.replace('U', 'C')
         st.write('HERE')
         for i in data.index:
+            st.write('i', i)
             id_ = data.at[i, 'pdbID'].lower()
+            st.write('id_', id_)
             up_id_ = data.at[i, 'uniprotID']
+            st.write('up_id_', up_id_)
+
             score_ = str(data.at[i, 'score'])
-         
+            st.write('score_', score_)
             if data.at[i, 'source'] == 'PDB':
                 pdb_path = Path(path_to_output_files / 'pdb_structures' / f'{id_}.pdb')
             elif data.at[i, 'source'] == 'MODBASE':
+                st.write('Hewew2')
                 pdb_path = Path(path_to_output_files / 'modbase_structures_individual' / f'{id_}.txt')
             elif data.at[i, 'source'] == 'SWISSMODEL':
                 pdb_path = Path(path_to_output_files / 'swissmodel_structures' / f'{up_id_}_{id_}_{score_}.txt')
+                
             pdbSequence = data.at[i, 'pdbSequence']
             source = data.at[i, 'source']
             chain = data.at[i, 'chain']
             uniprotID = data.at[i, 'uniprotID']
             pdbID = data.at[i, 'pdbID']
+            
 
             
             alignments = get_alignments_3D(uniprotID, 'nan', pdb_path, pdbSequence, source, chain, pdbID, mode, Path(path_to_output_files / '3D_alignment'), file_format = 'gzip')