Functional Group Calculation (#44)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#44

epdb/models.py

@@ -1438,6 +1438,8 @@ class ApplicabilityDomain(EnviPathModel):
     reliability_threshold = models.FloatField(blank=False, null=False, default=0.5)
     local_compatibilty_threshold = models.FloatField(blank=False, null=False, default=0.5)
 
+    functional_groups = models.JSONField(blank=True, null=True, default=dict)
+
     @staticmethod
     @transaction.atomic
     def create(mlrr: MLRelativeReasoning, num_neighbours: int = 5, reliability_threshold: float = 0.5,
@@ -1474,6 +1476,15 @@ class ApplicabilityDomain(EnviPathModel):
         ad = ApplicabilityDomainPCA(num_neighbours=self.num_neighbours)
         ad.build(ds)
 
+        # Collect functional Groups together with their counts for reactivity center highlighting
+        functional_groups_counts = defaultdict(int)
+        for cs in CompoundStructure.objects.filter(compound__package__in=self.model.data_packages.all()):
+            for fg in FormatConverter.get_functional_groups(cs.smiles):
+                functional_groups_counts[fg] += 1
+
+        self.functional_groups = dict(functional_groups_counts)
+        self.save()
+
         end = datetime.now()
         logger.debug(f"fitting app domain pca took {(end - start).total_seconds()} seconds")