Tie tags to chemsets at creation and only include those tags when pas…

…sing to UI.
Lanny · Dec 8, 2019 · 8e82944 · 8e82944
1 parent 7f07b38
commit 8e82944
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Showing 3 changed files with 45 additions and 6 deletions.
diff --git a/cspace/migrations/0004_auto_20191208_1956.py b/cspace/migrations/0004_auto_20191208_1956.py
@@ -0,0 +1,38 @@
+# Generated by Django 2.2.6 on 2019-12-08 19:56
+
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('cspace', '0003_chemical_tpsa'),
+    ]
+
+    operations = [
+        migrations.AddField(
+            model_name='chemicalset',
+            name='tags',
+            field=models.ManyToManyField(to='cspace.ChemicalTag'),
+        ),
+        migrations.AlterField(
+            model_name='chemicalsetfacet',
+            name='embedding',
+            field=models.TextField(choices=[('3/RDK/MDS', '3/RDKit/Multidimensional Scaling'), ('3/RDK/NM-MDS', '3/RDKit/Non-Metric Multidimensional Scaling'), ('3/RDK/SMACOF', '3/RDKit/SMACOF Multidimensional Scaling'), ('3/RDK/NM-SMACOF', '3/RDKit/Non-Metric SMACOF Multidimensional Scaling'), ('3/TSNE', '3/TNSE')]),
+        ),
+        migrations.AlterField(
+            model_name='chemicalsetfacet',
+            name='sim_measure',
+            field=models.TextField(choices=[('RDK/T', 'RDKit/Tanimoto'), ('GOBI/T', 'Gobi-Poppinger/Tanimoto')]),
+        ),
+        migrations.AlterField(
+            model_name='computefacetjob',
+            name='embedding',
+            field=models.TextField(choices=[('3/RDK/MDS', '3/RDKit/Multidimensional Scaling'), ('3/RDK/NM-MDS', '3/RDKit/Non-Metric Multidimensional Scaling'), ('3/RDK/SMACOF', '3/RDKit/SMACOF Multidimensional Scaling'), ('3/RDK/NM-SMACOF', '3/RDKit/Non-Metric SMACOF Multidimensional Scaling'), ('3/TSNE', '3/TNSE')]),
+        ),
+        migrations.AlterField(
+            model_name='computefacetjob',
+            name='sim_measure',
+            field=models.TextField(choices=[('RDK/T', 'RDKit/Tanimoto'), ('GOBI/T', 'Gobi-Poppinger/Tanimoto')]),
+        ),
+    ]
diff --git a/cspace/models.py b/cspace/models.py
@@ -16,7 +16,7 @@
     ('3/RDK/NM-MDS', '3/RDKit/Non-Metric Multidimensional Scaling'),
     ('3/RDK/SMACOF', '3/RDKit/SMACOF Multidimensional Scaling'),
     ('3/RDK/NM-SMACOF', '3/RDKit/Non-Metric SMACOF Multidimensional Scaling'),
-    ('3/TSNE', '3/TNSE'),
+    ('3/TSNE', '3/TSNE'),
 )
 
 class ChemicalTag(models.Model):
@@ -32,6 +32,7 @@ def __unicode__(self):
 class ChemicalSet(models.Model):
     name = models.TextField(unique=True)
     created = models.DateField(auto_now_add=True)
+    tags = models.ManyToManyField(ChemicalTag)
 
     def __str__(self):
         return self.__unicode__()

diff --git a/cspace/views.py b/cspace/views.py
@@ -70,17 +70,16 @@ def get_facet_data(request, fid):
     facet = get_object_or_404(ChemicalSetFacet, id=fid)
 
     points = []
-    all_tags = set([])
+    all_tags = set(facet.chemical_set.tags.all())
     max_dist_from_origin = 0
 
     echems = (EmbeddedChemical.objects
         .filter(facet=facet)
         .select_related('chemical'))
 
     for echem in echems:
-        tags = [tag.name for tag in echem.chemical.tags.all()]
+        tags = all_tags & set(echem.chemical.tags.all())
         chem = echem.chemical
-        all_tags.update(tags)
         position = json.loads(echem.position)
 
         dist_from_origin = sum([c*c for c in position])
@@ -94,7 +93,7 @@ def get_facet_data(request, fid):
             'smiles': chem.smiles,
             'smiles': chem.smiles,
             'pos': position,
-            'tags': tags,
+            'tags': [tag.name for tag in tags],
             'pubchem_cid': chem.props.get('PUBCHEM_COMPOUND_CID', None),
             'formula': chem.props.get('PUBCHEM_MOLECULAR_FORMULA', None),
             'svg_url': reverse('draw-chem', args=(chem.pk,))
@@ -107,7 +106,7 @@ def get_facet_data(request, fid):
             'simMeasure': facet.sim_measure,
             'embedding': facet.embedding,
             'maxDistFromOrigin': max_dist_from_origin ** 0.5,
-            'tags': sorted(list(all_tags))
+            'tags': sorted([tag.name for tag in all_tags])
         },
         'points': points,
     })
@@ -159,6 +158,7 @@ def POST(self, request):
 
             chems = Chemical.objects.filter(tags__in=tags)
             chem_set.chemical_set.set(chems)
+            chem_set.tags.set(tags)
 
             return HttpResponseRedirect(reverse('chemical-set-index'))