handle arbitrary MOL headers from OpenBabel in conversion tests

for #83


Former-commit-id: 4cfe727da7da6c926d681be67edfe780b3d14d73

ippisite/ippidb/tests.py

+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):