def test_known_types(self):
for name in TestPlugins.known_types:
s = ob.OBPlugin.ListAsString(name)
self.assertFalse("not a recognized" in s, s)
v = ob.vectorString()
ob.OBPlugin.ListAsVector(name, None, v)
self.assertTrue(len(v) > 0, list(v))
def test_gotta_try_them_all(self):
v = ob.vectorString()
ob.OBDescriptor.ListAsVector("descriptors", None, v)
mol = parse_smiles("c1ccccc1O")
for term in v:
name = term.split()[0]
prop_calculator = ob.OBDescriptor.FindType(name)
self.assertFalse(prop_calculator is None, "Could not find " + name)
prop_calculator.Predict(mol)
def test_plugin(self):
v = ob.vectorString()
ob.OBPlugin.ListAsVector("forcefields", None, v)
# Huh. The plugin system uses case-insensitive lookup
names = [x.split()[0].lower() for x in v]
self.assertTrue("gaff" in names, names)
self.assertTrue("mmff94" in names, names)
self.assertTrue("uff" in names, names)
pFF1 = ob.OBForceField.FindForceField("GAFF")
pFF2 = ob.OBForceField.FindForceField("GafF")
self.assertFalse(pFF1 is None)
self.assertFalse(pFF2 is None)
self.assertEqual(pFF1.GetID(), pFF2.GetID())
def _getpluginnames(ptype):
plugins = ob.vectorString()
ob.OBPlugin.ListAsVector(ptype, None, plugins)
return [x.split()[0] for x in plugins]
def _getpluginnames(ptype):
plugins = ob.vectorString()
ob.OBPlugin.ListAsVector(ptype, None, plugins)
return [x.split()[0] for x in plugins]
def test_as_vector(self):
v = ob.vectorString()
ob.OBPlugin.ListAsVector("formats", None, v)
formats = set(v)
self.assertTrue("smiles -- SMILES format" in formats, formats)
