target_id to enumeration and tag junction tables (issue 2292)

hippo/designdb/components/compound.py

@@ -18,6 +18,7 @@
     ReactantModel,
     ReactionModel,
     ScaffoldModel,
+    TargetModel,
 )
 from django.db.models import Exists, OuterRef
 from IPython.display import display
@@ -376,17 +377,24 @@ def add_stock(
             return quote
         return quote.pk
 
-    def get_tags(self) -> list[str]:
-        """Get the tags assigned to this compound"""
-        return list(self._instance.tags.values_list('compound_tag_name', flat=True))
+    def get_tags(self, target: TargetModel | None = None) -> list[str]:
+        """Get the tags assigned to this compound
 
-    def add_tag(self, tag: str) -> None:
+        :param target: Optionally restrict to tags assigned under this
+            :class:`.TargetModel`, defaults to ``None`` (tags across all targets)
+        """
+        junctions = CompoundTagJunctionModel.objects.filter(compound=self._instance)
+        if target is not None:
+            junctions = junctions.filter(target=target)
+        return list(junctions.values_list('compound_tag__compound_tag_name', flat=True))
+
+    def add_tag(self, tag: str, *, target: TargetModel) -> None:
         """Add a tag to this compound"""
 
         assert isinstance(tag, str)
         tag_obj, _ = CompoundTagModel.objects.get_or_create(compound_tag_name=tag)
         CompoundTagJunctionModel.objects.get_or_create(
-            compound=self._instance, compound_tag=tag_obj
+            compound=self._instance, compound_tag=tag_obj, target=target
         )
         self._tags = None  # invalidate cache
 

hippo/designdb/models.py

@@ -641,12 +641,17 @@ class Meta(BaseModel.Meta):
 
 
 class CompoundTagJunctionModel(BaseModel):
-    pk = models.CompositePrimaryKey('compound_id', 'compound_tag_id')
+    pk = models.CompositePrimaryKey('compound_id', 'compound_tag_id', 'target_id')
     compound = models.ForeignKey(
         CompoundModel,
         on_delete=models.CASCADE,
         db_column='compound_id',
     )
+    target = models.ForeignKey(
+        TargetModel,
+        on_delete=models.CASCADE,
+        db_column='target_id',
+    )
     compound_tag = models.ForeignKey(
         CompoundTagModel,
         on_delete=models.CASCADE,
@@ -691,12 +696,17 @@ class Meta(BaseModel.Meta):
 
 
 class CompoundEnumerationMethodJunctionModel(BaseModel):
-    pk = models.CompositePrimaryKey('compound_id', 'enumeration_method_id')
+    pk = models.CompositePrimaryKey('compound_id', 'enumeration_method_id', 'target_id')
     compound = models.ForeignKey(
         CompoundModel,
         on_delete=models.CASCADE,
         db_column='compound_id',
     )
+    target = models.ForeignKey(
+        TargetModel,
+        on_delete=models.CASCADE,
+        db_column='target_id',
+    )
     enumeration_method = models.ForeignKey(
         EnumerationMethodModel,
         on_delete=models.CASCADE,

hippo/designdb/services/ingestion.py

@@ -10,7 +10,9 @@
 import pandas as pd
 from designdb.components.compound import Ingredient
 from designdb.models import (
+    CompoundEnumerationMethodJunctionModel,
     CompoundModel,
+    CompoundTagJunctionModel,
     EnumerationMethodModel,
     PoseMethodModel,
     PoseModel,
@@ -371,7 +373,12 @@ def ingest_filesystem(
                 smiles=smiles,
                 # inchikey=sane_inchikey,
             )
-            compound.tags.add(*compound_tags)
+            for compound_tag in compound_tags:
+                CompoundTagJunctionModel.objects.get_or_create(
+                    compound=compound,
+                    compound_tag=compound_tag,
+                    target=target,
+                )
             if compound_created:
                 result.compounds_created += 1
 
@@ -514,9 +521,18 @@ def ingest_sdf(
                 # smiles=sane_smiles,
                 # inchikey=sane_inchikey,
             )
-            compound.tags.add(*compound_tags)
+            for compound_tag in compound_tags:
+                CompoundTagJunctionModel.objects.get_or_create(
+                    compound=compound,
+                    compound_tag=compound_tag,
+                    target=target,
+                )
             if enumeration_method_obj is not None:
-                compound.enumeration_methods.add(enumeration_method_obj)
+                CompoundEnumerationMethodJunctionModel.objects.get_or_create(
+                    compound=compound,
+                    enumeration_method=enumeration_method_obj,
+                    target=target,
+                )
             if compound_created:
                 result.compounds_created += 1
 
@@ -1080,7 +1096,12 @@ def ingest_syndirella_elabs(
         products = CompoundModel.objects.filter(pk__in=product_ids)
         product_tags = CompoundTagService.tags_from_list(product_tag_list)
         for compound in products:
-            compound.tags.add(*product_tags)
+            for compound_tag in product_tags:
+                CompoundTagJunctionModel.objects.get_or_create(
+                    compound=compound,
+                    compound_tag=compound_tag,
+                    target=target,
+                )
 
         # bulk register scaffold relationships
 

hippo/designdb/sets/compound.py

@@ -19,6 +19,7 @@
     ReactionModel,
     RouteModel,
     ScaffoldModel,
+    TargetModel,
 )
 from django.db.models import Count, Exists, OuterRef, Q, QuerySet
 from django.db.models.query import ModelIterable
@@ -1287,6 +1288,8 @@ def write_CAR_csv(
     def add_tag(
         self,
         tag: str,
+        *,
+        target: TargetModel,
     ) -> None:
         """Add this tag to every member of the set"""
 
@@ -1296,7 +1299,9 @@ def add_tag(
 
         CompoundTagJunctionModel.objects.bulk_create(
             [
-                CompoundTagJunctionModel(compound=compound, compound_tag=compound_tag)
+                CompoundTagJunctionModel(
+                    compound=compound, compound_tag=compound_tag, target=target
+                )
                 for compound in self._queryset
             ],
             ignore_conflicts=True,
@@ -1503,14 +1508,25 @@ def inchikeys(self) -> list[str]:
         """Returns the inchikeys of compounds in this set"""
         return list(self._queryset.values_list('compound_inchikey', flat=True))
 
+    def get_tags(self, target: TargetModel | None = None) -> set[str]:
+        """Returns the set of unique tags present in this compound set
+
+        :param target: Optionally restrict to tags assigned under this
+            :class:`.TargetModel`, defaults to ``None`` (tags across all targets)
+        """
+        junctions = CompoundTagJunctionModel.objects.filter(compound_id__in=self.ids)
+        if target is not None:
+            junctions = junctions.filter(target=target)
+        return set(
+            junctions.values_list(
+                'compound_tag__compound_tag_name', flat=True
+            ).distinct()
+        )
+
     @property
     def tags(self) -> set[str]:
         """Returns the set of unique tags present in this compound set"""
-        return set(
-            CompoundTagJunctionModel.objects.filter(compound_id__in=self.ids)
-            .values_list('compound_tag__compound_tag_name', flat=True)
-            .distinct()
-        )
+        return self.get_tags()
 
     @property
     def num_poses(self) -> int:

images/xchem-designdb/init-db/01_schema.sql

@@ -206,10 +206,11 @@ CREATE TABLE IF NOT EXISTS designdb.compound_tags (
 -- New table
 CREATE TABLE IF NOT EXISTS designdb.has_compound_tags (
     compound_id BIGINT NOT NULL REFERENCES designdb.compounds (id) ON DELETE CASCADE,
+    target_id BIGINT NOT NULL REFERENCES designdb.targets (id) ON DELETE CASCADE,
     compound_tag_id BIGINT NOT NULL REFERENCES designdb.compound_tags (id) ON DELETE CASCADE,
     created_on TIMESTAMPTZ DEFAULT now(),
     updated_on TIMESTAMPTZ DEFAULT now(),
-    PRIMARY KEY (compound_id, compound_tag_id)
+    PRIMARY KEY (compound_id, compound_tag_id, target_id)
 );
 
 -- New table
@@ -229,10 +230,11 @@ CREATE TABLE IF NOT EXISTS designdb.enumeration_methods (
 -- New table
 CREATE TABLE IF NOT EXISTS designdb.has_enumeration_methods (
     compound_id BIGINT NOT NULL REFERENCES designdb.compounds (id) ON DELETE CASCADE,
+    target_id BIGINT NOT NULL REFERENCES designdb.targets (id) ON DELETE CASCADE,
     enumeration_method_id BIGINT NOT NULL REFERENCES designdb.enumeration_methods (id) ON DELETE CASCADE,
     created_on TIMESTAMPTZ DEFAULT now(),
     updated_on TIMESTAMPTZ DEFAULT now(),
-    PRIMARY KEY (compound_id, enumeration_method_id)
+    PRIMARY KEY (compound_id, enumeration_method_id, target_id)
 );
 
 -- New table