diff --git a/ippisite/ippidb/models.py b/ippisite/ippidb/models.py index 2a72dc2c06771de01e33d6f5ed5ada8e83424269..a75b3c91a8f6567ce9f088bab93e39ec1f0a63a9 100644 --- a/ippisite/ippidb/models.py +++ b/ippisite/ippidb/models.py @@ -448,78 +448,206 @@ class Compound(AutoFillableModel): """ objects = CompoundManager() canonical_smile = models.TextField( - 'Canonical Smile', unique=True) - is_macrocycle = models.BooleanField('Contains one or more macrocycles') + verbose_name='Canonical Smile', + unique=True, + ) + is_macrocycle = models.BooleanField( + verbose_name='Contains one or more macrocycles', + ) aromatic_ratio = models.DecimalField( - 'Aromatic ratio', max_digits=3, decimal_places=2) + verbose_name='Aromatic ratio', + max_digits=3, + decimal_places=2, + ) balaban_index = models.DecimalField( - 'Balaban index', max_digits=3, decimal_places=2) - fsp3 = models.DecimalField('Fsp3', max_digits=3, decimal_places=2) + verbose_name='Balaban index', + max_digits=3, + decimal_places=2, + ) + fsp3 = models.DecimalField( + verbose_name='Fsp3', + max_digits=3, + decimal_places=2, + ) gc_molar_refractivity = models.DecimalField( - 'GC Molar Refractivity', max_digits=5, decimal_places=2) + verbose_name='GC Molar Refractivity', + max_digits=5, + decimal_places=2, + ) log_d = models.DecimalField( - 'LogD (Partition coefficient octanol-1/water, with pKa information)', max_digits=4, decimal_places=2) + verbose_name='LogD (Partition coefficient octanol-1/water, with pKa information)', + max_digits=4, + decimal_places=2, + ) a_log_p = models.DecimalField( - 'ALogP (Partition coefficient octanol-1/water)', max_digits=4, decimal_places=2) + verbose_name='ALogP (Partition coefficient octanol-1/water)', + max_digits=4, + decimal_places=2, + ) mean_atom_vol_vdw = models.DecimalField( - 'Mean atom volume computed with VdW radii', max_digits=4, decimal_places=2) + verbose_name='Mean atom volume computed with VdW radii', + max_digits=4, + decimal_places=2, + ) molecular_weight = models.DecimalField( - 'Molecular weight', max_digits=6, decimal_places=2) - nb_acceptor_h = models.IntegerField('Number of hydrogen bond acceptors') - nb_aliphatic_amines = models.IntegerField('Number of aliphatics amines') - nb_aromatic_bonds = models.IntegerField('Number of aromatic bonds') - nb_aromatic_ether = models.IntegerField('Number of aromatic ethers') + verbose_name='Molecular weight', + max_digits=6, + decimal_places=2, + ) + nb_acceptor_h = models.IntegerField( + verbose_name='Number of hydrogen bond acceptors', + ) + nb_aliphatic_amines = models.IntegerField( + verbose_name='Number of aliphatics amines', + ) + nb_aromatic_bonds = models.IntegerField( + verbose_name='Number of aromatic bonds', + ) + nb_aromatic_ether = models.IntegerField( + verbose_name='Number of aromatic ethers', + ) nb_aromatic_sssr = models.IntegerField( - 'Number of aromatic Smallest Set of System Rings (SSSR)') - nb_atom = models.IntegerField('Number of atoms') - nb_atom_non_h = models.IntegerField('Number of non hydrogen atoms') - nb_benzene_like_rings = models.IntegerField('Number of benzene-like rings') - nb_bonds = models.IntegerField('Number of bonds') + verbose_name='Number of aromatic Smallest Set of System Rings (SSSR)', + ) + nb_atom = models.IntegerField( + verbose_name='Number of atoms', + ) + nb_atom_non_h = models.IntegerField( + verbose_name='Number of non hydrogen atoms', + ) + nb_benzene_like_rings = models.IntegerField( + verbose_name='Number of benzene-like rings', + ) + nb_bonds = models.IntegerField( + verbose_name='Number of bonds', + ) nb_bonds_non_h = models.IntegerField( - 'Number of bonds not involving a hydrogen') - nb_br = models.IntegerField('Number of Bromine atoms') - nb_c = models.IntegerField('Number of Carbon atoms') - nb_chiral_centers = models.IntegerField('Number of chiral centers') - nb_circuits = models.IntegerField('Number of circuits') - nb_cl = models.IntegerField('Number of Chlorine atoms') - nb_csp2 = models.IntegerField('Number of sp2-hybridized carbon atoms') - nb_csp3 = models.IntegerField('Number of sp3-hybridized carbon atoms') - nb_donor_h = models.IntegerField('Number of hydrogen bond donors') - nb_double_bonds = models.IntegerField('Number of double bonds') - nb_f = models.IntegerField('Number of fluorine atoms') - nb_i = models.IntegerField('Number of iodine atoms') - nb_multiple_bonds = models.IntegerField('Number of multiple bonds') - nb_n = models.IntegerField('Number of nitrogen atoms') - nb_o = models.IntegerField('Number of oxygen atoms') - nb_rings = models.IntegerField('Number of rings') - nb_rotatable_bonds = models.IntegerField('Number of rotatable bonds') - inchi = models.TextField('InChi') - inchikey = models.TextField('InChiKey') + verbose_name='Number of bonds not involving a hydrogen', + ) + nb_br = models.IntegerField( + verbose_name='Number of Bromine atoms', + ) + nb_c = models.IntegerField( + verbose_name='Number of Carbon atoms', + ) + nb_chiral_centers = models.IntegerField( + verbose_name='Number of chiral centers', + ) + nb_circuits = models.IntegerField( + verbose_name='Number of circuits', + ) + nb_cl = models.IntegerField( + verbose_name='Number of Chlorine atoms', + ) + nb_csp2 = models.IntegerField( + verbose_name='Number of sp2-hybridized carbon atoms', + ) + nb_csp3 = models.IntegerField( + verbose_name='Number of sp3-hybridized carbon atoms', + ) + nb_donor_h = models.IntegerField( + verbose_name='Number of hydrogen bond donors', + ) + nb_double_bonds = models.IntegerField( + verbose_name='Number of double bonds', + ) + nb_f = models.IntegerField( + verbose_name='Number of fluorine atoms', + ) + nb_i = models.IntegerField( + verbose_name='Number of iodine atoms', + ) + nb_multiple_bonds = models.IntegerField( + verbose_name='Number of multiple bonds', + ) + nb_n = models.IntegerField( + verbose_name='Number of nitrogen atoms', + ) + nb_o = models.IntegerField( + verbose_name='Number of oxygen atoms', + ) + nb_rings = models.IntegerField( + verbose_name='Number of rings', + ) + nb_rotatable_bonds = models.IntegerField( + verbose_name='Number of rotatable bonds', + ) + inchi = models.TextField( + verbose_name='InChi', + ) + inchikey = models.TextField( + verbose_name='InChiKey', + ) randic_index = models.DecimalField( - 'Randic index', max_digits=4, decimal_places=2) + verbose_name='Randic index', + max_digits=4, + decimal_places=2, + ) rdf070m = models.DecimalField( - 'RDF070m, radial distribution function weighted by the atomic masses at 7Ã…', max_digits=5, decimal_places=2) + verbose_name='RDF070m, radial distribution function weighted by the atomic masses at 7Ã…', + max_digits=5, + decimal_places=2, + ) rotatable_bond_fraction = models.DecimalField( - 'Fraction of rotatable bonds', max_digits=3, decimal_places=2) + verbose_name='Fraction of rotatable bonds', + max_digits=3, + decimal_places=2, + ) sum_atom_polar = models.DecimalField( - 'Sum of atomic polarizabilities', max_digits=5, decimal_places=2) + verbose_name='Sum of atomic polarizabilities', + max_digits=5, + decimal_places=2, + ) sum_atom_vol_vdw = models.DecimalField( - 'Sum of atom volumes computed with VdW radii', max_digits=6, decimal_places=2) + verbose_name='Sum of atom volumes computed with VdW radii', + max_digits=6, + decimal_places=2, + ) tpsa = models.DecimalField( - 'Topological Polar Surface Area (TPSA)', max_digits=5, decimal_places=2) + verbose_name='Topological Polar Surface Area (TPSA)', + max_digits=5, + decimal_places=2, + ) ui = models.DecimalField( - 'Unsaturation index', max_digits=4, decimal_places=2) - wiener_index = models.IntegerField('Wiener index') + verbose_name='Unsaturation index', + max_digits=4, + decimal_places=2, + ) + wiener_index = models.IntegerField( + verbose_name='Wiener index', + ) common_name = models.CharField( - 'Common name', unique=True, max_length=20, blank=True, null=True) + verbose_name='Common name', + unique=True, + max_length=20, + blank=True, + null=True, + ) pubchem_id = models.CharField( - 'Pubchem ID', max_length=10, blank=True, null=True) + verbose_name='Pubchem ID', + max_length=10, + blank=True, + null=True, + ) chemspider_id = models.CharField( - 'Chemspider ID', unique=True, max_length=10, blank=True, null=True) + verbose_name='Chemspider ID', + unique=True, + max_length=10, + blank=True, + null=True, + ) chembl_id = models.CharField( - 'Chembl ID', max_length=30, blank=True, null=True) + verbose_name='Chembl ID', + max_length=30, + blank=True, + null=True, + ) iupac_name = models.CharField( - 'IUPAC name', max_length=255, blank=True, null=True) + verbose_name='IUPAC name', + max_length=255, + blank=True, + null=True, + ) class Meta: ordering = ['id']