Wait a second, that molecule has five substituents on the isomeric C. But I think we share the blame again this time, Greg, because I took that structure from the RDKit Python tutorial Section 2.3. :-)
Noel On 14/04/2008, Noel O'Boyle <[email protected]> wrote: > 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 >
