From 6f425af01a521b02e366214abade3914547395fe Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20=20MENAGER?= <herve.menager@pasteur.fr>
Date: Thu, 11 May 2017 15:26:26 +0200
Subject: [PATCH] correct Coumpound class
- remove petitjean properties
- canonical smile is 500 chars long everywhere
---
ippisite/ippidb/models.py | 10 +---------
1 file changed, 1 insertion(+), 9 deletions(-)
diff --git a/ippisite/ippidb/models.py b/ippisite/ippidb/models.py
index 74c075d3..50c24d03 100644
--- a/ippisite/ippidb/models.py
+++ b/ippisite/ippidb/models.py
@@ -160,17 +160,13 @@ class Disease(models.Model):
class Compound(models.Model):
- canonical_smile = models.CharField('Canonical Smile', unique=True, max_length=250)
+ canonical_smile = models.CharField('Canonical Smile', unique=True, max_length=500)
#TODO index this table on canonical_smile
is_macrocycle = models.BooleanField('Contains one or more macrocycles')
aromatic_ratio = models.DecimalField('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)
- dh_Petitjean = models.DecimalField('Dh Petitjean', max_digits=4, decimal_places=2)
- diam_graph_non_h_petitjean = models.IntegerField('Diameter for the molecular graph for heavy atoms (Petitjean)')
gc_molar_refractivity = models.DecimalField('GC Molar Refractivity', max_digits=5, decimal_places=2)
- g_petitjean = models.DecimalField('G Petitjean', max_digits=3, decimal_places=2)
- ig_petitjean = models.DecimalField('Ig Petitjean', max_digits=3, decimal_places=2)
log_d = models.DecimalField('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)
mean_atom_vol_vdw = models.DecimalField('Mean atom volume computed with VdW radii', max_digits=4, decimal_places=2)
@@ -201,17 +197,13 @@ class Compound(models.Model):
nb_o = models.IntegerField('Number of oxygen atoms')
nb_rings = models.IntegerField('Number of rings')
nb_rotatable_bonds = models.IntegerField('Number of rotatable bonds')
- radius_graph_non_h_petitjean = models.IntegerField('Radius for the molecular graph for heavy atoms (Petitjean)')
randic_index = models.DecimalField('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)
rotatable_bond_fraction = models.DecimalField('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)
sum_atom_vol_vdw = models.DecimalField('Sum of atom volumes computed with VdW radii', max_digits=6, decimal_places=2)
- surface_vdw_petitjean = models.DecimalField('Van der Waals surface area (Petitjean)', max_digits=6, decimal_places=2)
- thickness_petitjean = models.DecimalField('Thickness (Petitjean)', max_digits=4, decimal_places=2)
tpsa = models.DecimalField('Topological Polar Surface Area (TPSA)', max_digits=5, decimal_places=2)
ui = models.DecimalField('Unsaturation index', max_digits=4, decimal_places=2)
- vol_vdw_petitjean = models.DecimalField('Van der Waals volume (Petitjean)', max_digits=7, decimal_places=2)
wiener_index = models.IntegerField('Wiener index')
common_name = models.CharField('Common name', unique=True, max_length=20, blank=True, null=True)
pubchem_id = models.CharField('Pubchem ID', unique=True, max_length=10, blank=True, null=True)
--
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