diff --git a/ippisite/ippidb/management/commands/pca.py b/ippisite/ippidb/management/commands/pca.py index ffd86af4cf8caf1fcbcaaa45a3432ce4238f347f..f752538ec1d975631efb1fa98cfa9c58040c4b15 100644 --- a/ippisite/ippidb/management/commands/pca.py +++ b/ippisite/ippidb/management/commands/pca.py @@ -29,6 +29,12 @@ class Command(BaseCommand): 'randic_index', 'rdf070m', 'rotatable_bond_fraction', 'sum_atom_polar', 'sum_atom_vol_vdw', 'tpsa', 'ui', 'wiener_index'] + features = ['molecular_weight', 'a_log_p', 'nb_donor_h', + 'nb_acceptor_h', 'tpsa', 'nb_rotatable_bonds', + 'nb_benzene_like_rings', 'fsp3', 'nb_chiral_centers', + 'nb_csp3', 'nb_atom', 'nb_bonds', 'nb_atom_non_h', + 'nb_rings', 'nb_multiple_bonds', + 'nb_aromatic_bonds', 'aromatic_ratio'] #MISSING: ArRing - Number of Aromatic ring PcaBiplotData.objects.all().delete() self.stdout.write( self.style.SUCCESS('Successfully flushed PCA biplot data'))