From 2822df47c4f4ae4dbc92969c18f30c1a0d65f56c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20=20MENAGER?= <herve.menager@pasteur.fr>
Date: Wed, 5 Jun 2019 11:51:30 +0200
Subject: [PATCH] run update_compound_cached_properties if testing physiochem
filters
---
ippisite/ippidb/tests.py | 8 +++++++-
1 file changed, 7 insertions(+), 1 deletion(-)
diff --git a/ippisite/ippidb/tests.py b/ippisite/ippidb/tests.py
index 61257a12..3ba0a101 100644
--- a/ippisite/ippidb/tests.py
+++ b/ippisite/ippidb/tests.py
@@ -11,7 +11,7 @@ from openbabel import vectorUnsignedInt, OBFingerprint
from ippidb import ws
from ippidb.ws import get_uniprot_info
-from .models import Compound, CompoundTanimoto, create_tanimoto
+from .models import Compound, CompoundTanimoto, create_tanimoto, update_compound_cached_properties
from .models import DrugBankCompound
from .utils import FingerPrinter, mol2smi, smi2mol, smi2inchi, smi2inchikey
@@ -210,6 +210,7 @@ class CompoundAnnotationsTestCase(TestCase):
# AlogP <= 5
c.a_log_p = 4
c.save()
+ update_compound_cached_properties()
c = Compound.objects.get(id=1)
self.assertTrue(c.lipinsky_mw)
self.assertTrue(c.lipinsky_hba)
@@ -229,6 +230,7 @@ class CompoundAnnotationsTestCase(TestCase):
# AlogP > 5
c.a_log_p = 7
c.save()
+ update_compound_cached_properties()
c = Compound.objects.get(id=1)
self.assertFalse(c.lipinsky_mw)
self.assertFalse(c.lipinsky_hba)
@@ -247,6 +249,7 @@ class CompoundAnnotationsTestCase(TestCase):
# RB <= 10
c.nb_rotatable_bonds = 9
c.save()
+ update_compound_cached_properties()
c = Compound.objects.get(id=1)
self.assertTrue(c.veber_hba_hbd)
self.assertTrue(c.veber_tpsa)
@@ -264,6 +267,7 @@ class CompoundAnnotationsTestCase(TestCase):
# RB > 10
c.nb_rotatable_bonds = 11
c.save()
+ update_compound_cached_properties()
c = Compound.objects.get(id=1)
self.assertFalse(c.veber_hba_hbd)
self.assertFalse(c.veber_tpsa)
@@ -278,6 +282,7 @@ class CompoundAnnotationsTestCase(TestCase):
# TPSA >=75
c.tpsa = 80
c.save()
+ update_compound_cached_properties()
c = Compound.objects.get(id=1)
self.assertTrue(c.pfizer_a_log_p)
self.assertTrue(c.pfizer_tpsa)
@@ -291,6 +296,7 @@ class CompoundAnnotationsTestCase(TestCase):
# TPSA <75
c.tpsa = 8
c.save()
+ update_compound_cached_properties()
c = Compound.objects.get(id=1)
self.assertFalse(c.pfizer_a_log_p)
self.assertFalse(c.pfizer_tpsa)
--
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