filter LE-LLE biplot data for only pXC50 activity results

and try to take into account if no data for this activity


Former-commit-id: 62ae7b8832a9bd9e372ff59c43a6ef2dfcaa329f

ippisite/db.sqlite3.REMOVED.git-id

-484ef6ada16ce17d584108ab14d1ec6467385442
\ No newline at end of file
+b5ded9e1a05b9a0751e6d1addad0faf88524c8ca
\ No newline at end of file

ippisite/ippidb/management/commands/lle_le.py

@@ -15,14 +15,19 @@ class Command(BaseCommand):
         le_lle_data = []
         LeLleBiplotData.objects.all().delete()
         self.stdout.write(
-            self.style.SUCCESS('Successfully flushed LE-LLE biplot data table'))
+            self.style.SUCCESS('Successfully flushed LE-LLE biplot data'))
         for comp in Compound.objects.all():
-            print(comp.id)
-            le = round(comp.le, 7)
-            lle = round(comp.lle, 7)
-            le_lle_data.append({'x': le, 'y': lle, 'id': comp.id, 'family_name': comp.best_activity_ppi_name})
+            if comp.le is not None:
+                le = round(comp.le, 7)
+                lle = round(comp.lle, 7)
+                le_lle_data.append({'x': le, 'y': lle, 'id': comp.id, 'family_name': comp.best_pXC50_activity_ppi_name})
+            else:
+                self.stdout.write(
+                    self.style.WARNING('compound %s has no LE (probably because no pXC50 activity results have been registered)' % comp.id))
         le_lle_json = json.dumps(le_lle_data, separators=(',',':'))
         new = LeLleBiplotData()
         new.le_lle_biplot_data = le_lle_json
         new.save()
+        self.stdout.write(
+            self.style.SUCCESS('Successfully generated LE-LLE biplot data'))
         print(len(le_lle_json))

ippisite/ippidb/models.py

@@ -408,27 +408,45 @@ class Compound(models.Model):
     def pfizer_global(self):
         return self.pfizer_a_log_p and self.pfizer_tpsa
 
+    @property
+    def best_pXC50_activity(self):
+        return self.compoundactivityresult_set.filter(activity_type__in=['pIC50','pEC50']).aggregate(Max('activity'))['activity__max']
+
+    @property
+    def best_pXC50_compound_activity_result(self):
+        best_pXC50_activity = self.best_pXC50_activity
+        if best_pXC50_activity is None:
+            return None
+        return self.compoundactivityresult_set.filter(activity_type__in=['pIC50','pEC50'], activity=best_pXC50_activity)[0]
+
     @property
     def le(self):
         """
         LE: Ligand Efficiency
         """
-        return (1.37 * float(self.compoundactivityresult_set.aggregate(Max('activity'))['activity__max']))/self.nb_atom_non_h
+        best_pXC50_activity = self.best_pXC50_activity
+        if best_pXC50_activity is None:
+            return None
+        return (1.37 * float(best_pXC50_activity))/self.nb_atom_non_h
 
     @property
     def lle(self):
         """
         LLE: Lipophilic Efficiency
         """
-        return float(self.compoundactivityresult_set.aggregate(Max('activity'))['activity__max'] - self.a_log_p)     
+        best_pXC50_activity = self.best_pXC50_activity
+        if best_pXC50_activity is None:
+            return None
+        return float(best_pXC50_activity - self.a_log_p)     
 
     @property
-    def best_activity_ppi_name(self):
+    def best_pXC50_activity_ppi_name(self):
         """
         LE: Ligand Efficiency
         """
-        best_activity = self.compoundactivityresult_set.aggregate(Max('activity'))['activity__max']
-        best_activity_car = self.compoundactivityresult_set.filter(activity=best_activity)[0]
+        best_activity_car = self.best_pXC50_compound_activity_result
+        if best_activity_car is None:
+            return None
         ppi_name = best_activity_car.test_activity_description.ppi.name
         return ppi_name
 

ippisite/ippidb/templates/compound_card.html

@@ -159,7 +159,7 @@
               <div class="card-body">
               <canvas id="le_lle_biplot"></canvas>
               <script>
-                drawLeLleBiplotChart('le_lle_biplot', {{ compound.id }}, '{{ compound.best_activity_ppi_name }}', {{ biplot_data | safe }})
+                drawLeLleBiplotChart('le_lle_biplot', {{ compound.id }}, '{{ compound.best_pXC50_activity_ppi_name|default_if_none:"No target family identified" }}', {{ biplot_data | safe }})
               </script>
             </div>
             </div>