Add properties config group for compound calculater properties

app/properties_configuration/config/groups.yml

@@ -96,6 +96,14 @@ chembl_molecule:
      'molecule_properties.hbd_lipinski', 'molecule_properties.num_lipinski_ro5_violations',
      'molecule_properties.mw_monoisotopic', 'molecule_properties.molecular_species',
      'molecule_properties.full_molformula', 'molecule_structures.canonical_smiles' ]
+  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.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']
 chembl_assay:
   download:
     default: ['assay_chembl_id', 'assay_type', 'description', 'assay_organism', '_metadata.related_compounds.count',

app/properties_configuration/config/override.yml

@@ -29,9 +29,9 @@ chembl_molecule:
   'molecule_properties.qed_weighted':
     label: 'QED Weighted'
   'molecule_properties.cx_most_apka':
-    label: 'CX ApKa'
+    label: 'CX Acidic pKa'
   'molecule_properties.cx_most_bpka':
-    label: 'CX BpKa'
+    label: 'CX Basic pKa'
   'molecule_properties.cx_logp':
     label: 'CX LogP'
   'molecule_properties.cx_logd':
@@ -41,13 +41,15 @@ chembl_molecule:
   'structure_type':
     label: 'Structure Type'
   'molecule_properties.hba_lipinski':
-    label: 'HBA Lipinski'
+    label: 'HBA (Lipinski)'
   'molecule_properties.hbd_lipinski':
-    label: 'HBD Lipinski'
+    label: 'HBD (Lipinski)'
   'molecule_properties.num_lipinski_ro5_violations':
     label: '#RO5 Violations (Lipinski)'
   'molecule_properties.mw_monoisotopic':
     label: 'Molecular Weight (Monoisotopic)'
+  'molecule_properties.mw_freebase':
+    label: 'Molecular Weight'
   'molecule_properties.full_molformula':
     label: 'Molecular Formula'
   'molecule_structures.canonical_smiles':