def testStereoRefsAfterAddingOBMols(self):
"""The stereo ref for an implicit H ref was being set to 0"""
smis = ["C", "[C@@H](Br)(Cl)I"]
mols = [pybel.readstring("smi", smi) for smi in smis]
stereodata = mols[1].OBMol.GetData(ob.StereoData)
config = ob.toTetrahedralStereo(stereodata).GetConfig()
self.assertEqual(config.from_or_towards, 4294967294)
mols[0].OBMol += mols[1].OBMol
self.assertEqual(mols[0].write("smi").rstrip(), ".".join(smis))
stereodata = mols[0].OBMol.GetData(ob.StereoData)
config = ob.toTetrahedralStereo(stereodata).GetConfig()
self.assertEqual(config.from_or_towards, 4294967294)
def testStereoRefsAfterAddingOBMols(self):
"""The stereo ref for an implicit H ref was being set to 0"""
smis = ["C", "[C@@H](Br)(Cl)I"]
mols = [pybel.readstring("smi", smi) for smi in smis]
# FIXME - does not seem to be possible to work out whether
# tetrahedral or not from Python?
stereodata = mols[1].OBMol.GetData(ob.StereoData)
config = ob.toTetrahedralStereo(stereodata).GetConfig()
self.assertEqual(config.from_or_towards, 4294967294)
mols[0].OBMol += mols[1].OBMol
self.assertEqual(mols[0].write("smi").rstrip(), ".".join(smis))
stereodata = mols[0].OBMol.GetData(ob.StereoData)
config = ob.toTetrahedralStereo(stereodata).GetConfig()
self.assertEqual(config.from_or_towards, 4294967294)
def testCastToStereoBase(self):
"""Support casting to StereoBase"""
mol = pybel.readstring("smi", "F/C=C/C[C@@H](Cl)Br")
num_cistrans = 0
num_tetra = 0
for genericdata in mol.OBMol.GetAllData(ob.StereoData):
stereodata = ob.toStereoBase(genericdata)
stereotype = stereodata.GetType()
if stereotype == ob.OBStereo.CisTrans:
cistrans = ob.toCisTransStereo(stereodata)
cfg = cistrans.GetConfig()
if cfg.specified:
num_cistrans += 1
elif stereotype == ob.OBStereo.Tetrahedral:
tetra = ob.toTetrahedralStereo(stereodata)
cfg = tetra.GetConfig()
if cfg.specified:
num_tetra += 1
self.assertEqual(1, num_tetra)
self.assertEqual(1, num_cistrans)
