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Commit 4ecb6258 authored by Bryan BRANCOTTE's avatar Bryan BRANCOTTE
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Merge branch 'master' into wizard_form

parents cbe306fc f44fdd19
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ippisite/ippidb/migrations/0018_auto_20190213_1406.py 0 → 100644
View file @ 4ecb6258
# Generated by Django 2.0.10 on 2019-02-13 14:06
from django.db import migrations, models
class Migration(migrations.Migration):
dependencies = [
('ippidb', '0017_auto_20181220_1117'),
]
operations = [
migrations.AlterField(
model_name='compound',
name='a_log_p',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=4, null=True, verbose_name='ALogP (Partition coefficient octanol-1/water)'),
),
migrations.AlterField(
model_name='compound',
name='aromatic_ratio',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=3, null=True, verbose_name='Aromatic ratio'),
),
migrations.AlterField(
model_name='compound',
name='balaban_index',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=3, null=True, verbose_name='Balaban index'),
),
migrations.AlterField(
model_name='compound',
name='fsp3',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=3, null=True, verbose_name='Fsp3'),
),
migrations.AlterField(
model_name='compound',
name='gc_molar_refractivity',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=5, null=True, verbose_name='GC Molar Refractivity'),
),
migrations.AlterField(
model_name='compound',
name='inchi',
field=models.TextField(blank=True, null=True, verbose_name='InChi'),
),
migrations.AlterField(
model_name='compound',
name='inchikey',
field=models.TextField(blank=True, null=True, verbose_name='InChiKey'),
),
migrations.AlterField(
model_name='compound',
name='log_d',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=4, null=True, verbose_name='LogD (Partition coefficient octanol-1/water, with pKa information)'),
),
migrations.AlterField(
model_name='compound',
name='mean_atom_vol_vdw',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=4, null=True, verbose_name='Mean atom volume computed with VdW radii'),
),
migrations.AlterField(
model_name='compound',
name='molecular_weight',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=6, null=True, verbose_name='Molecular weight'),
),
migrations.AlterField(
model_name='compound',
name='nb_acceptor_h',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of hydrogen bond acceptors'),
),
migrations.AlterField(
model_name='compound',
name='nb_aliphatic_amines',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of aliphatics amines'),
),
migrations.AlterField(
model_name='compound',
name='nb_aromatic_bonds',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of aromatic bonds'),
),
migrations.AlterField(
model_name='compound',
name='nb_aromatic_ether',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of aromatic ethers'),
),
migrations.AlterField(
model_name='compound',
name='nb_aromatic_sssr',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of aromatic Smallest Set of System Rings (SSSR)'),
),
migrations.AlterField(
model_name='compound',
name='nb_atom',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_atom_non_h',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of non hydrogen atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_benzene_like_rings',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of benzene-like rings'),
),
migrations.AlterField(
model_name='compound',
name='nb_bonds',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of bonds'),
),
migrations.AlterField(
model_name='compound',
name='nb_bonds_non_h',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of bonds not involving a hydrogen'),
),
migrations.AlterField(
model_name='compound',
name='nb_br',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of Bromine atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_c',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of Carbon atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_chiral_centers',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of chiral centers'),
),
migrations.AlterField(
model_name='compound',
name='nb_circuits',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of circuits'),
),
migrations.AlterField(
model_name='compound',
name='nb_cl',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of Chlorine atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_csp2',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of sp2-hybridized carbon atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_csp3',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of sp3-hybridized carbon atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_donor_h',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of hydrogen bond donors'),
),
migrations.AlterField(
model_name='compound',
name='nb_double_bonds',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of double bonds'),
),
migrations.AlterField(
model_name='compound',
name='nb_f',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of fluorine atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_i',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of iodine atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_multiple_bonds',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of multiple bonds'),
),
migrations.AlterField(
model_name='compound',
name='nb_n',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of nitrogen atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_o',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of oxygen atoms'),
),
migrations.AlterField(
model_name='compound',
name='nb_rings',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of rings'),
),
migrations.AlterField(
model_name='compound',
name='nb_rotatable_bonds',
field=models.IntegerField(blank=True, null=True, verbose_name='Number of rotatable bonds'),
),
migrations.AlterField(
model_name='compound',
name='randic_index',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=4, null=True, verbose_name='Randic index'),
),
migrations.AlterField(
model_name='compound',
name='rdf070m',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=5, null=True, verbose_name='RDF070m, radial distribution function weighted by the atomic masses at 7Å'),
),
migrations.AlterField(
model_name='compound',
name='rotatable_bond_fraction',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=3, null=True, verbose_name='Fraction of rotatable bonds'),
),
migrations.AlterField(
model_name='compound',
name='sum_atom_polar',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=5, null=True, verbose_name='Sum of atomic polarizabilities'),
),
migrations.AlterField(
model_name='compound',
name='sum_atom_vol_vdw',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=6, null=True, verbose_name='Sum of atom volumes computed with VdW radii'),
),
migrations.AlterField(
model_name='compound',
name='tpsa',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=5, null=True, verbose_name='Topological Polar Surface Area (TPSA)'),
),
migrations.AlterField(
model_name='compound',
name='ui',
field=models.DecimalField(blank=True, decimal_places=2, max_digits=4, null=True, verbose_name='Unsaturation index'),
),
migrations.AlterField(
model_name='compound',
name='wiener_index',
field=models.IntegerField(blank=True, null=True, verbose_name='Wiener index'),
),
]
ippisite/ippidb/models.py
View file @ 4ecb6258
......@@ -460,81 +460,295 @@ class Compound(AutoFillableModel):
"""
objects = CompoundManager()
canonical_smile = models.TextField(
'Canonical Smile', unique=True)
verbose_name='Canonical Smile',
unique=True,
)
is_macrocycle = models.BooleanField(
verbose_name= _('is_macrocycle_verbose_name'),
help_text= _('is_macrocycle_help_text'),
)
aromatic_ratio = models.DecimalField(
'Aromatic ratio', max_digits=3, decimal_places=2)
verbose_name='Aromatic ratio',
max_digits=3,
decimal_places=2,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
fsp3 = models.DecimalField(
verbose_name='Fsp3',
max_digits=3,
decimal_places=2,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
nb_acceptor_h = models.IntegerField(
verbose_name='Number of hydrogen bond acceptors',
blank=True,
null=True,
)
nb_aliphatic_amines = models.IntegerField(
verbose_name='Number of aliphatics amines',
blank=True,
null=True,
)
nb_aromatic_bonds = models.IntegerField(
verbose_name='Number of aromatic bonds',
blank=True,
null=True,
)
nb_aromatic_ether = models.IntegerField(
verbose_name='Number of aromatic ethers',
blank=True,
null=True,
)
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)',
blank=True,
null=True,
)
nb_atom = models.IntegerField(
verbose_name='Number of atoms',
blank=True,
null=True,
)
nb_atom_non_h = models.IntegerField(
verbose_name='Number of non hydrogen atoms',
blank=True,
null=True,
)
nb_benzene_like_rings = models.IntegerField(
verbose_name='Number of benzene-like rings',
blank=True,
null=True,
)
nb_bonds = models.IntegerField(
verbose_name='Number of bonds',
blank=True,
null=True,
)
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',
blank=True,
null=True,
)
nb_br = models.IntegerField(
verbose_name='Number of Bromine atoms',
blank=True,
null=True,
)
nb_c = models.IntegerField(
verbose_name='Number of Carbon atoms',
blank=True,
null=True,
)
nb_chiral_centers = models.IntegerField(
verbose_name='Number of chiral centers',
blank=True,
null=True,
)
nb_circuits = models.IntegerField(
verbose_name='Number of circuits',
blank=True,
null=True,
)
nb_cl = models.IntegerField(
verbose_name='Number of Chlorine atoms',
blank=True,
null=True,
)
nb_csp2 = models.IntegerField(
verbose_name='Number of sp2-hybridized carbon atoms',
blank=True,
null=True,
)
nb_csp3 = models.IntegerField(
verbose_name='Number of sp3-hybridized carbon atoms',
blank=True,
null=True,
)
nb_donor_h = models.IntegerField(
verbose_name='Number of hydrogen bond donors',
blank=True,
null=True,
)
nb_double_bonds = models.IntegerField(
verbose_name='Number of double bonds',
blank=True,
null=True,
)
nb_f = models.IntegerField(
verbose_name='Number of fluorine atoms',
blank=True,
null=True,
)
nb_i = models.IntegerField(
verbose_name='Number of iodine atoms',
blank=True,
null=True,
)
nb_multiple_bonds = models.IntegerField(
verbose_name='Number of multiple bonds',
blank=True,
null=True,
)
nb_n = models.IntegerField(
verbose_name='Number of nitrogen atoms',
blank=True,
null=True,
)
nb_o = models.IntegerField(
verbose_name='Number of oxygen atoms',
blank=True,
null=True,
)
nb_rings = models.IntegerField(
verbose_name='Number of rings',
blank=True,
null=True,
)
nb_rotatable_bonds = models.IntegerField(
verbose_name='Number of rotatable bonds',
blank=True,
null=True,
)
inchi = models.TextField(
verbose_name='InChi',
blank=True,
null=True,
)
inchikey = models.TextField(
verbose_name='InChiKey',
blank=True,
null=True,
)
randic_index = models.DecimalField(
'Randic index', max_digits=4, decimal_places=2)
verbose_name='Randic index',
max_digits=4,
decimal_places=2,
blank=True,
null=True,
)
rdf070m = models.DecimalField(
'RDF070m, radial distribution function weighted by the atomic masses at 7Å', max_digits=5, decimal_places=2)
verbose_name='RDF070m, radial distribution function weighted by the atomic masses at 7Å',
max_digits=5,
decimal_places=2,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
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,
blank=True,
null=True,
)
wiener_index = models.IntegerField(
verbose_name='Wiener index',
blank=True,
null=True,
)
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']
......
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