Groups config: add ro5 violations

app/properties_configuration/config/groups.yml

@@ -99,8 +99,9 @@ chembl_molecule:
   calculated_properties:
     default: ['molecule_properties.mw_freebase', 'molecule_properties.mw_monoisotopic', 'molecule_properties.alogp',
               'molecule_properties.rtb', 'molecule_properties.psa', 'molecule_properties.molecular_species',
-              'molecule_properties.hba', 'molecule_properties.hbd', 'molecule_properties.hba_lipinski',
-              'molecule_properties.hbd_lipinski', 'molecule_properties.num_lipinski_ro5_violations',
+              'molecule_properties.hba', 'molecule_properties.hbd', 'molecule_properties.hbd',
+              'molecule_properties.hba_lipinski', 'molecule_properties.hbd_lipinski',
+              'molecule_properties.num_lipinski_ro5_violations',
               'molecule_properties.cx_most_apka', 'molecule_properties.cx_most_bpka', 'molecule_properties.cx_logp',
               'molecule_properties.cx_logd', 'molecule_properties.aromatic_rings', 'molecule_properties.heavy_atoms',
               'molecule_properties.qed_weighted']

app/properties_configuration/config/override.yml

@@ -12,7 +12,7 @@ chembl_molecule:
     label: 'AlogP'
     label_mini: 'AlogP'
   'molecule_properties.psa':
-    label: 'PSA'
+    label: 'Polar Surface Area'
     label_mini: 'PSA'
   'molecule_properties.hba':
     label: 'HBA'