From aeae320c6db745f17803104a0dccf3213b2f9fc9 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20=20MENAGER?= <herve.menager@pasteur.fr>
Date: Wed, 5 Sep 2018 10:11:25 +0200
Subject: [PATCH] handle arbitrary MOL headers from OpenBabel in conversion
tests
for #83
Former-commit-id: 4cfe727da7da6c926d681be67edfe780b3d14d73
---
ippisite/ippidb/tests.py | 12 +++++++++---
1 file changed, 9 insertions(+), 3 deletions(-)
diff --git a/ippisite/ippidb/tests.py b/ippisite/ippidb/tests.py
index 89e0da3b..13e1978a 100644
--- a/ippisite/ippidb/tests.py
+++ b/ippisite/ippidb/tests.py
@@ -1,3 +1,5 @@
+import re
+
from django.test import TestCase
from openbabel import vectorUnsignedInt
@@ -5,16 +7,20 @@ from .models import Compound, CompoundTanimoto, create_tanimoto
from .utils import FingerPrinter, mol2smi, smi2mol
class MolSmiTestCase(TestCase):
+ """
+ Test MOL to SMILES and SMILES to MOL format conversion functions
+ """
def setUp(self):
self.smiles_str = "C"
- self.mol_str = "\n OpenBabel09041811452D\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nM END\n"
+ # the MOL version is also a valid regexp to validate arbitrary name in the openbabel-generated version
+ self.mol_str = "\n OpenBabel[0-9]{11}D\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nM END\n"
def test_mol2smi(self):
self.assertEqual(mol2smi(self.mol_str), self.smiles_str)
- def test_smi2mol(self):
- self.assertEqual(smi2mol(self.smiles_str), self.mol_str)
+ def test_smi2mol2smi(self):
+ self.assertTrue(re.compile(self.mol_str).match(smi2mol(self.smiles_str)))
class FingerPrinterTestCase(TestCase):
--
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