If I found a bug earlier, it was completely by accident. The following
though I think is also a bug. I find that I can invert the
stereocenter by adding and removing Hs.
>>> mol = rdk.readstring("smi", "C[C@@H](O)(Cl)c1ccccc1")
>>> mol.write("iso")
'C[C@@H](O)(Cl)c1ccccc1'
>>> mol.addh()
>>> mol.write("iso")
'[h]...@](Cl)(C([H])([H])[H])([H])c1c([H])c([H])c([H])c([H])c1[H]'
>>> mol.removeh()
>>> mol.write("iso")
'c...@h](O)(Cl)c1ccccc1'
Can you tell whether the problem is when I add the Hs, or when I
remove them? I might be able to workaround if the adding is working
okay.
Noel
