def testCreateLists(self):
suppl = Chem.SDMolSupplier()
suppl.SetData(self.sdf)
m = suppl[0]
self.assertTrue(m.GetAtomWithIdx(0).HasProp("NumHeavyNeighbors"))
m.ClearProp("atom.iprop.NumHeavyNeighbors")
self.assertFalse(m.HasProp("atom.iprop.NumHeavyNeighbors"))
Chem.CreateAtomIntPropertyList(m, "NumHeavyNeighbors")
self.assertTrue(m.HasProp("atom.iprop.NumHeavyNeighbors"))
self.assertTrue(m.GetAtomWithIdx(0).HasProp("PartialCharge"))
m.ClearProp("atom.dprop.PartialCharge")
self.assertFalse(m.HasProp("atom.dprop.PartialCharge"))
Chem.CreateAtomDoublePropertyList(m, "PartialCharge")
self.assertTrue(m.HasProp("atom.dprop.PartialCharge"))
self.assertTrue(m.GetAtomWithIdx(0).HasProp("IsCarbon"))
m.ClearProp("atom.bprop.IsCarbon")
self.assertFalse(m.HasProp("atom.bprop.IsCarbon"))
Chem.CreateAtomBoolPropertyList(m, "IsCarbon")
self.assertTrue(m.HasProp("atom.bprop.IsCarbon"))
self.assertTrue(m.GetAtomWithIdx(0).HasProp("PartiallyMissing"))
m.ClearProp("atom.prop.PartiallyMissing")
self.assertFalse(m.HasProp("atom.prop.PartiallyMissing"))
Chem.CreateAtomStringPropertyList(m, "PartiallyMissing")
self.assertTrue(m.HasProp("atom.prop.PartiallyMissing"))
self.assertEqual(m.GetProp("atom.prop.PartiallyMissing"),
"one n/a three")
Chem.CreateAtomStringPropertyList(m,
"PartiallyMissing",
missingValueMarker="?")
self.assertTrue(m.HasProp("atom.prop.PartiallyMissing"))
self.assertEqual(m.GetProp("atom.prop.PartiallyMissing"),
"[?] one ? three")
