correct Coumpound class

- remove petitjean properties
- canonical smile is 500 chars long everywhere

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 7Å', 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)