Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -455,26 +455,26 @@ def pdb(input_set, mode, impute):
                 final_data = final_data.replace({'nan': np.NaN})
                 final_data.domains_all = final_data.domains_all.replace({-1: 'NULL'})
     
-                    # ready.to_csv(path_to_output_files / 'featurevector_pdb.txt', sep='\t', index=False)
-                    if len(final_data) == 0:
-                        print(
-                            'No feature vector could be produced for input data. Please check the presence of a structure for the input proteins.')
-                    final_data.to_csv(path_to_output_files / 'featurevector_pdb.txt', sep='\t', index=False)
-            
-                    print('Feature vector successfully created...')
-                    end = timer()
-                    hours, rem = divmod(end - start, 3600)
-                    minutes, seconds = divmod(rem, 60)
-                    print("Time passed: {:0>2}:{:0>2}:{:05.2f}".format(int(hours), int(minutes), seconds))
-                    if len(no_modbase_models_updated) >0 and (len(no_modbase_models_updated) !=org_len):
-                        st.write(f'{len(no_modbase_models_updated)} of {org_len} datapoins could not be mapped to any structures.')
-                        st.write(f'{org_len-len(no_modbase_models_updated)} of {org_len} datapoins were mapped to a structure.')
-                    elif len(no_modbase_models_updated) == org_len:
-                        st.write(f'0 of {org_len} datapoins could not be mapped to any structures. Feature vector could not be created.')
-    
-                    return final_data
-                elif len(no_modbase_models_updated) >0 and (len(no_modbase_models_updated) !=org_len):
+                # ready.to_csv(path_to_output_files / 'featurevector_pdb.txt', sep='\t', index=False)
+                if len(final_data) == 0:
+                    print(
+                        'No feature vector could be produced for input data. Please check the presence of a structure for the input proteins.')
+                final_data.to_csv(path_to_output_files / 'featurevector_pdb.txt', sep='\t', index=False)
+        
+                print('Feature vector successfully created...')
+                end = timer()
+                hours, rem = divmod(end - start, 3600)
+                minutes, seconds = divmod(rem, 60)
+                print("Time passed: {:0>2}:{:0>2}:{:05.2f}".format(int(hours), int(minutes), seconds))
+                if len(no_modbase_models_updated) >0 and (len(no_modbase_models_updated) !=org_len):
                     st.write(f'{len(no_modbase_models_updated)} of {org_len} datapoins could not be mapped to any structures.')
                     st.write(f'{org_len-len(no_modbase_models_updated)} of {org_len} datapoins were mapped to a structure.')
                 elif len(no_modbase_models_updated) == org_len:
                     st.write(f'0 of {org_len} datapoins could not be mapped to any structures. Feature vector could not be created.')
+
+                return final_data
+            elif len(no_modbase_models_updated) >0 and (len(no_modbase_models_updated) !=org_len):
+                st.write(f'{len(no_modbase_models_updated)} of {org_len} datapoins could not be mapped to any structures.')
+                st.write(f'{org_len-len(no_modbase_models_updated)} of {org_len} datapoins were mapped to a structure.')
+            elif len(no_modbase_models_updated) == org_len:
+                st.write(f'0 of {org_len} datapoins could not be mapped to any structures. Feature vector could not be created.')