diff --git a/ippisite/ippidb/migrations/0003_auto_20170313_1948.py b/ippisite/ippidb/migrations/0003_auto_20170313_1948.py
new file mode 100644
index 0000000000000000000000000000000000000000..b331336d30b12d1a9897964b73f6514384211ada
--- /dev/null
+++ b/ippisite/ippidb/migrations/0003_auto_20170313_1948.py
@@ -0,0 +1,291 @@
+# -*- coding: utf-8 -*-
+# Generated by Django 1.10.5 on 2017-03-13 19:48
+from __future__ import unicode_literals
+
+from django.db import migrations, models
+import django.db.models.deletion
+
+
+class Migration(migrations.Migration):
+
+ dependencies = [
+ ('ippidb', '0002_auto_20170221_1606'),
+ ]
+
+ operations = [
+ migrations.CreateModel(
+ name='Compound',
+ fields=[
+ ('id', models.AutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+ ('canonical_smile', models.CharField(max_length=250, unique=True, verbose_name='Canonical Smile')),
+ ('is_macrocycle', models.BooleanField(verbose_name='Contains one or more macrocycles')),
+ ('aromatic_ratio', models.DecimalField(decimal_places=2, max_digits=3, verbose_name='Aromatic ratio')),
+ ('balaban_index', models.DecimalField(decimal_places=2, max_digits=3, verbose_name='Balaban index')),
+ ('fsp3', models.DecimalField(decimal_places=2, max_digits=3, verbose_name='Fsp3')),
+ ('dh_Petitjean', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='Dh Petitjean')),
+ ('diam_graph_non_h_petitjean', models.IntegerField(verbose_name='Diameter for the molecular graph for heavy atoms (Petitjean)')),
+ ('gc_molar_refractivity', models.DecimalField(decimal_places=2, max_digits=5, verbose_name='GC Molar Refractivity')),
+ ('g_petitjean', models.DecimalField(decimal_places=2, max_digits=3, verbose_name='G Petitjean')),
+ ('ig_petitjean', models.DecimalField(decimal_places=2, max_digits=3, verbose_name='Ig Petitjean')),
+ ('log_d', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='LogD (Partition coefficient octanol-1/water, with pKa information)')),
+ ('a_log_p', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='ALogP (Partition coefficient octanol-1/water)')),
+ ('mean_atom_vol_vdw', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='Mean atom volume computed with VdW radii')),
+ ('molecular_weight', models.DecimalField(decimal_places=2, max_digits=6, verbose_name='Molecular weight')),
+ ('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(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(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')),
+ ('radius_graph_non_h_petitjean', models.IntegerField(verbose_name='Radius for the molecular graph for heavy atoms (Petitjean)')),
+ ('randic_index', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='Randic index')),
+ ('rdf070m', models.DecimalField(decimal_places=2, max_digits=5, verbose_name='RDF070m, radial distribution function weighted by the atomic masses at 7Ã…')),
+ ('rotatable_bond_fraction', models.DecimalField(decimal_places=2, max_digits=3, verbose_name='Fraction of rotatable bonds')),
+ ('sum_atom_polar', models.DecimalField(decimal_places=2, max_digits=5, verbose_name='Sum of atomic polarizabilities')),
+ ('sum_atom_vol_vdw', models.DecimalField(decimal_places=2, max_digits=6, verbose_name='Sum of atom volumes computed with VdW radii')),
+ ('surface_vdw_petitjean', models.DecimalField(decimal_places=2, max_digits=6, verbose_name='Van der Waals surface area (Petitjean)')),
+ ('thickness_petitjean', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='Thickness (Petitjean)')),
+ ('tpsa', models.DecimalField(decimal_places=2, max_digits=5, verbose_name='Topological Polar Surface Area (TPSA)')),
+ ('ui', models.DecimalField(decimal_places=2, max_digits=4, verbose_name='Unsaturation index')),
+ ('vol_vdw_petitjean', models.DecimalField(decimal_places=2, max_digits=7, verbose_name='Van der Waals volume (Petitjean)')),
+ ('wiener_index', models.IntegerField(verbose_name='Wiener index')),
+ ('common_name', models.CharField(blank=True, max_length=20, null=True, unique=True, verbose_name='Common name')),
+ ('pubchem_id', models.CharField(blank=True, max_length=10, null=True, unique=True, verbose_name='Pubchem ID')),
+ ('chemspider_id', models.CharField(blank=True, max_length=10, null=True, unique=True, verbose_name='Chemspider ID')),
+ ('chembl_id', models.CharField(blank=True, max_length=30, null=True, unique=True, verbose_name='Chembl ID')),
+ ('iupac_name', models.CharField(blank=True, max_length=255, null=True, unique=True, verbose_name='IUPAC name')),
+ ],
+ ),
+ migrations.CreateModel(
+ name='MDDRCompoundActivityClass',
+ fields=[
+ ('id', models.AutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+ ('activity_class', models.CharField(max_length=100, verbose_name='Activity Class')),
+ ],
+ ),
+ migrations.CreateModel(
+ name='MDDRCompoundImport',
+ fields=[
+ ('id', models.AutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+ ('mddr_compound_id', models.IntegerField(verbose_name='MDDR compound ID')),
+ ('mddr_name', models.CharField(max_length=40, verbose_name='MDDR name')),
+ ('dvpmt_phase', models.CharField(max_length=20, verbose_name='Development phase')),
+ ('canonical_smile', models.CharField(blank=True, max_length=500, null=True, unique=True, verbose_name='Canonical Smile')),
+ ('db_import_date', models.DecimalField(decimal_places=0, max_digits=6, verbose_name='MDDR release year/month')),
+ ],
+ ),
+ migrations.CreateModel(
+ name='MDDRSimilarity',
+ fields=[
+ ('id', models.AutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+ ('canonical_smile_ippidb', models.CharField(blank=True, max_length=500, null=True, unique=True, verbose_name='Canonical Smile for IPPIDB compound')),
+ ('canonical_smile_mddr', models.CharField(blank=True, max_length=500, null=True, unique=True, verbose_name='Canonical Smile for MDDR Compound')),
+ ('tanimoto', models.DecimalField(decimal_places=5, max_digits=6, verbose_name='Tanimoto')),
+ ],
+ ),
+ migrations.CreateModel(
+ name='ProteinDomainComplex',
+ fields=[
+ ('id', models.AutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+ ('ppc_copy_nb', models.IntegerField(verbose_name='Number of copies of the protein in the complex')),
+ ],
+ options={
+ 'verbose_name_plural': 'complexes',
+ },
+ ),
+ migrations.CreateModel(
+ name='Symmetry',
+ fields=[
+ ('id', models.AutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+ ('code', models.CharField(max_length=2, verbose_name='Symmetry code')),
+ ('description', models.CharField(max_length=300, verbose_name='Description')),
+ ],
+ options={
+ 'verbose_name_plural': 'symmetries',
+ },
+ ),
+ migrations.RemoveField(
+ model_name='bindingsite',
+ name='domain_id',
+ ),
+ migrations.RemoveField(
+ model_name='bindingsite',
+ name='protein_id',
+ ),
+ migrations.RemoveField(
+ model_name='complex',
+ name='protein_id',
+ ),
+ migrations.RemoveField(
+ model_name='ppiarchitecture',
+ name='ppi_id',
+ ),
+ migrations.RemoveField(
+ model_name='ppi',
+ name='binding_site_id_1',
+ ),
+ migrations.RemoveField(
+ model_name='ppi',
+ name='binding_site_id_2',
+ ),
+ migrations.RemoveField(
+ model_name='ppi',
+ name='complex_id_1',
+ ),
+ migrations.RemoveField(
+ model_name='ppi',
+ name='complex_id_2',
+ ),
+ migrations.AddField(
+ model_name='ppi',
+ name='cc_nb',
+ field=models.IntegerField(default=1, verbose_name='Number of copies of the complex in the PPI'),
+ ),
+ migrations.AddField(
+ model_name='ppi',
+ name='pdb_id',
+ field=models.CharField(default=1, max_length=4, verbose_name='PDB ID'),
+ preserve_default=False,
+ ),
+ migrations.AddField(
+ model_name='ppi',
+ name='ppi_id',
+ field=models.IntegerField(default=1, verbose_name='PPI identifier'),
+ preserve_default=False,
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='cytotox',
+ field=models.BooleanField(default=False, verbose_name='Cytotoxicity data'),
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='in_cellulo',
+ field=models.BooleanField(default=False, verbose_name='in cellulo study performed'),
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='in_silico',
+ field=models.BooleanField(default=False, verbose_name='in silico study performed'),
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='in_vitro',
+ field=models.BooleanField(default=False, verbose_name='in vitro study performed'),
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='in_vivo',
+ field=models.BooleanField(default=False, verbose_name='in vivo study performed'),
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='pharmacokinetic',
+ field=models.BooleanField(default=False, verbose_name='pharmacokinetic study performed'),
+ ),
+ migrations.AlterField(
+ model_name='bibliography',
+ name='xray',
+ field=models.BooleanField(default=False, verbose_name='contains xray data'),
+ ),
+ migrations.AlterField(
+ model_name='disease',
+ name='disease_name',
+ field=models.CharField(max_length=30, verbose_name='Disease'),
+ ),
+ migrations.CreateModel(
+ name='ProteinDomainBoundComplex',
+ fields=[
+ ('proteindomaincomplex_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='ippidb.ProteinDomainComplex')),
+ ('ppp_copy_nb_per_p', models.IntegerField(verbose_name='Number of copies of the protein in the pocket')),
+ ('pockets_nb', models.IntegerField(verbose_name='Total number of pockets in the complex')),
+ ],
+ options={
+ 'verbose_name_plural': 'bound complexes',
+ },
+ bases=('ippidb.proteindomaincomplex',),
+ ),
+ migrations.CreateModel(
+ name='ProteinDomainPartnerComplex',
+ fields=[
+ ('proteindomaincomplex_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='ippidb.ProteinDomainComplex')),
+ ],
+ options={
+ 'verbose_name_plural': 'partner complexes',
+ },
+ bases=('ippidb.proteindomaincomplex',),
+ ),
+ migrations.DeleteModel(
+ name='BindingSite',
+ ),
+ migrations.DeleteModel(
+ name='Complex',
+ ),
+ migrations.DeleteModel(
+ name='PpiArchitecture',
+ ),
+ migrations.AddField(
+ model_name='proteindomaincomplex',
+ name='domain_id',
+ field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='ippidb.Domain'),
+ ),
+ migrations.AddField(
+ model_name='proteindomaincomplex',
+ name='protein_id',
+ field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='ippidb.Protein'),
+ ),
+ migrations.AlterUniqueTogether(
+ name='mddrsimilarity',
+ unique_together=set([('canonical_smile_ippidb', 'canonical_smile_mddr')]),
+ ),
+ migrations.AlterUniqueTogether(
+ name='mddrcompoundimport',
+ unique_together=set([('mddr_compound_id', 'mddr_name', 'dvpmt_phase')]),
+ ),
+ migrations.AddField(
+ model_name='mddrcompoundactivityclass',
+ name='mddr_compound_id',
+ field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='ippidb.MDDRCompoundImport'),
+ ),
+ migrations.AddField(
+ model_name='compound',
+ name='mddr_compound_id',
+ field=models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.CASCADE, to='ippidb.MDDRCompoundImport'),
+ ),
+ migrations.AddField(
+ model_name='ppi',
+ name='complex_id',
+ field=models.ForeignKey(default=1, on_delete=django.db.models.deletion.CASCADE, to='ippidb.ProteinDomainComplex'),
+ preserve_default=False,
+ ),
+ migrations.AddField(
+ model_name='ppi',
+ name='symmetry_id',
+ field=models.ForeignKey(default=1, on_delete=django.db.models.deletion.CASCADE, to='ippidb.Symmetry'),
+ preserve_default=False,
+ ),
+ migrations.AlterUniqueTogether(
+ name='mddrcompoundactivityclass',
+ unique_together=set([('mddr_compound_id', 'activity_class')]),
+ ),
+ ]