User b91dd8facf
23-02-2010 13:36:05
1. problem:
I took the problem of tobias kind with generating isomers for
CC(O)C1C(C(C)O)C(C(C)O)C1C(C)O
indeed 39 isomers are found. These can be stored as an SDF file (see attached) with the correct stereochemistry.
When I use the 5.3.2 molconvert or marvin to generate the corresponding smiles file, some stereochemistry disappears!
cheers
Lutz