Update code/alphafold_featureVector.py

code/alphafold_featureVector.py

@@ -29,6 +29,8 @@ from process_input import clean_data
 from alphafold_model import *
 def getModelInfo(uniprotID, varPos, wt, models_we_need, path_to_output_files ):
     modelInfo = {}
+    st.write(uniprotID)
+    st.write(f"AF-{uniprotID}-F{mod}-model_v4.pdb.gz")
     for mod in models_we_need:
         try:
             pdb_path = hf_hub_download(repo_id="HuBioDataLab/AlphafoldStructures", filename=f"AF-{uniprotID}-F{mod}-model_v4.pdb.gz",repo_type = 'dataset')
@@ -201,19 +203,20 @@ def alphafold(input_set, mode, impute):
             models_for_protein = [val for key, val in model_count.items() if uniprotID in key.split(';')]  # We have this many models for the protein.
             which_model_mutation = which_model(int(varPos))  # List of models in which the mutation can be found.
             models_for_all_annotations = {}
-            for annot in annotation_list: # Bu noktada hepsinin tek tek yazilmasi lazim
+            for annot in annotation_list: # Needs annots written one by one
                 models_for_annotations = {}  # Recording which position is found in which model file.
-                for annot_position in ast.literal_eval(data.at[i, annot]):
-                    if str(annot_position) != 'nan' and annot_position != '':
-                        models_for_that_position = which_model(int(annot_position))
-                    else:
-                        models_for_that_position = {}
-                    for key, val in models_for_that_position.items():
-                        if key not in models_for_annotations.keys():
-                            models_for_annotations[key] = [val]
+                if data.at[i, annot] != 'hit':
+                    for annot_position in ast.literal_eval(data.at[i, annot]):
+                        if str(annot_position) != 'nan' and annot_position != '':
+                            models_for_that_position = which_model(int(annot_position))
                         else:
-                            models_for_annotations[key] += [val]
-                models_for_all_annotations[annot] = models_for_annotations
+                            models_for_that_position = {}
+                        for key, val in models_for_that_position.items():
+                            if key not in models_for_annotations.keys():
+                                models_for_annotations[key] = [val]
+                            else:
+                                models_for_annotations[key] += [val]
+                    models_for_all_annotations[annot] = models_for_annotations
             # print('models_for_annotations', models_for_annotations)
             new_dict = {}
             for key, val in models_for_all_annotations.items():