add compound smiles to the biplots in the DB

this is to be used to display compound structures in biplots
for #78


Former-commit-id: fa228c05ef260891812bb6af526bf54a60f8e9a3

ippisite/db.sqlite3.REMOVED.git-id

-36d6cd00e9e6efdd15fc7cff299eb7ef8e17c136
\ No newline at end of file
+0278cb552333e3c6a9abdb8ccbd7a3a7f573486b
\ No newline at end of file

ippisite/ippidb/management/commands/lle_le.py

@@ -20,7 +20,7 @@ class Command(BaseCommand):
             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_family})
+                le_lle_data.append({'x': le, 'y': lle, 'id': comp.id, 'family_name': comp.best_pXC50_activity_ppi_family, 'smiles': comp.canonical_smile})
             else:
                 self.stdout.write(
                     self.style.WARNING('compound %s has no LE (probably because no pXC50 activity results have been registered)' % comp.id))

ippisite/ippidb/management/commands/pca.py

@@ -81,7 +81,8 @@ class Command(BaseCommand):
         principal_df = pd.DataFrame(data = principal_components , columns = ['x', 'y'])
         final_df = pd.concat([principal_df, df[['family','id']]], axis = 1)
         for index, row in final_df.iterrows():
-            pca_data.append({'x': row.x, 'y': row.y, 'id': row.id, 'family_name': row.family})
+            smiles = Compound.objects.get(id=row.id).canonical_smile
+            pca_data.append({'x': row.x, 'y': row.y, 'id': row.id, 'family_name': row.family, 'smiles': smiles})
         pca_data_cc = {'data': pca_data, 'correlation_circle': figdata_png.decode("utf-8")}
         pca_json = json.dumps(pca_data_cc, separators=(',',':'))
         new = PcaBiplotData()