Update code/pdb_featureVector.py

code/pdb_featureVector.py

@@ -208,7 +208,7 @@ def pdb(input_set, mode, impute):
                     swiss = isZeroDistance(swiss)
                     swiss = match3DModels(swiss)
                     swiss = selectMaxAnnot(swiss)
-                    swiss = swiss.sort_values(by=['datapoint', 'qmean_norm', 'distance', 'hitTotal', 'annotTotal'], ascending=[True, True, True, True, True])
+                    swiss = swiss.sort_values(by=['datapoint', 'qmean_norm', 'distance', 'hitTotal', 'annotTotal'], ascending=[True, False, True, False, True])
                     swiss = swiss.drop_duplicates(['datapoint'])
                     swiss.replace({'[]': np.NaN, 'hit': 0.0}, inplace=True)
                 else:
@@ -238,10 +238,6 @@ def pdb(input_set, mode, impute):
                 modbase_simple = modbase[['uniprotID', 'wt', 'pos', 'mut','datapoint']]
                 modbase_simple = modbase_simple.drop_duplicates(['uniprotID', 'wt', 'pos' ,'mut','datapoint'])
                 modbaseOut, no_modbase_models_updated = addModbaseModels(modbase_simple, path_to_input_files, path_to_output_files)
-                st.write('modbaseOut')
-                st.write(modbaseOut)
-                st.write('no_modbase_models_updated')
-                st.write(no_modbase_models_updated)
 
                 if len(modbaseOut) > 0:
                     modbase = modbase.merge(modbaseOut, on = ['uniprotID', 'wt', 'pos', 'mut','datapoint'], how = 'left')
@@ -256,19 +252,10 @@ def pdb(input_set, mode, impute):
                     modbase = isZeroDistance(modbase)
                     modbase = match3DModels(modbase)
                     modbase = selectMaxAnnot(modbase)
-                    modbase['quality_score'] = modbase['quality_score'].astype(float)
-                    modbase['distance'] = modbase['distance'].astype(float)
-                    modbase['hitTotal'] = modbase['hitTotal'].astype(float)
-                    modbase['annotTotal'] = modbase['annotTotal'].astype(float)
-                    st.write('UALITY')
-                    st.write(modbase['quality_score'])
                     modbase = modbase.sort_values(by=['datapoint', 'quality_score', 'distance','hitTotal', 'annotTotal'], ascending=[True, False, True, False, True])
-                    st.write('SORTED')
-                    st.write(modbase)
                     modbase = modbase.drop_duplicates(['datapoint'])
                     modbase.replace({'[]': np.NaN, 'hit': 0.0}, inplace=True)
-                    st.write('modbase SIMP')
-                    st.write(modbase)
+
                 else:
                     modbase = pd.DataFrame(columns = SIMPLE_COLS)