add functions to generate InChi and InChiKey

part of #80


Former-commit-id: e53db3ee8f88b741ef33e30884f3cf57aff072cb

ippisite/ippidb/tests.py

@@ -4,7 +4,7 @@ from django.test import TestCase
 from openbabel import vectorUnsignedInt
 
 from .models import Compound, CompoundTanimoto, create_tanimoto
-from .utils import FingerPrinter, mol2smi, smi2mol
+from .utils import FingerPrinter, mol2smi, smi2mol, smi2inchi, smi2inchikey
 
 class MolSmiTestCase(TestCase):
     """
@@ -22,6 +22,22 @@ class MolSmiTestCase(TestCase):
     def test_smi2mol2smi(self):
         self.assertTrue(re.compile(self.mol_str).match(smi2mol(self.smiles_str)))
 
+class SmiInchi(TestCase):
+    """
+    Test INCHI and INCHIKEY generation functions
+    """
+
+    def setUp(self):
+        self.smiles_str = "CC(C)C(=O)C1=C(C(=C(C(=C1)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)O)O)O"
+        self.inchi_str = "InChI=1S/C23H20O6/c1-13(2)19(24)17-12-18(22(27)23(28)21(17)26)20(25)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-13,26-28H,1-2H3"
+        self.inchikey_str = "CVVQMBDTMYUWTR-UHFFFAOYSA-N"
+
+    def test_smi2inchi(self):
+        self.assertEqual(smi2inchi(self.smiles_str), self.inchi_str)
+
+    def test_smi2inchikey(self):
+        self.assertEqual(smi2inchikey(self.smiles_str), self.inchikey_str)
+
 
 class FingerPrinterTestCase(TestCase):
 

ippisite/ippidb/utils.py

@@ -16,6 +16,24 @@ def smi2mol(smi_string):
     pybel._operations['gen2D'].Do(m.OBMol)
     return m.write(format='mol')
 
+smi2inchi_conv = ob.OBConversion()
+smi2inchi_conv.SetInAndOutFormats("smi", "inchi")
+
+def smi2inchi(smi_string):
+    mol = ob.OBMol()
+    smi2inchi_conv.ReadString(mol, smi_string)
+    return smi2inchi_conv.WriteString(mol).strip()
+
+smi2inchikey_conv = ob.OBConversion()
+smi2inchikey_conv.SetInAndOutFormats("smi", "inchi")
+smi2inchikey_conv.SetOptions("K",smi2inchikey_conv.OUTOPTIONS)
+
+def smi2inchikey(smi_string):
+    mol = ob.OBMol()
+    smi2inchikey_conv.ReadString(mol, smi_string)
+    return smi2inchikey_conv.WriteString(mol).strip()
+
+
 class FingerPrinter(object):
 
     def __init__(self, name="FP4"):