Update code/modbaseModelAdd.py

code/modbaseModelAdd.py

@@ -217,14 +217,8 @@ def addModbaseModels(dataframe, path_to_input_files, path_to_output_files):
                                 include_hetatms=True,
                                 outdir=None, force_rerun=False, file_type='pdb')
                         filename = Path(path_to_output_files / 'freesasa_files' / f'{model_id.lower()}.txt')
-                        st.write('filename', filename)
-                        st.write('varPos', varPos)
-                        st.write('wt', wt)
-                        st.write('protein', protein)
                         st.write('path_to_output_files', path_to_output_files)
                         sasa_val = sasa(protein, varPos, wt, 1, filename, path_to_output_files, file_type='pdb')
-                        st.write('sasa', sasa_val)
-                        st.write('model_id', model_id)
                         with open(path_to_output_files / 'modbase_structures_individual'/ f'{model_id}.txt', encoding="utf8") as m:
 
                             lines = m.readlines()
@@ -263,6 +257,8 @@ def addModbaseModels(dataframe, path_to_input_files, path_to_output_files):
                                                'model_id': model_id, 'coordinates': coordDict,
                                                'AAonPDB': AAonPDB, 'coordVAR': coordVAR, 'sasa':sasa_val}
                                     modbase_reduced = modbase_reduced.append(new_row, ignore_index=True)
+                                    st.write('modbase_reduced')
+                                    st.write(modbase_reduced)
                                     modbase_reduced = modbase_reduced[['uniprotID', 'quality_score', 'model_id', 'coordinates', 'AAonPDB', 'coordVAR', 'sasa']]           
                                     st.write('DF')
                                     st.write(dataframe)
@@ -296,6 +292,7 @@ def addModbaseModels(dataframe, path_to_input_files, path_to_output_files):
     no_modbase_no_Coord = modbase[pd.isna(modbase['coordVAR'])]
     no_modbase = pd.concat([no_modbase, no_modbase_no_Coord])
     modbase = modbase[~pd.isna(modbase['coordVAR'])]
+    st.write('FINAL MODBASE BEFORE LEAVING')
     st.write(modbase[['datapoint', 'model_id', 'sasa']])
     no_modbase = no_modbase[keep_cols]
     return modbase, no_modbase