stereochemistry problem molconvert and InChi

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

ChemAxon 25dcd765a3

24-02-2010 09:29:48

I'll examine the problem, thank you for the report.


Andras

ChemAxon 25dcd765a3

26-02-2010 19:48:22

Dear Lutz,


Thank you for the report.


We have fixed the bug.


The next release will contain the fix.


Andras