User b91dd8facf
18-08-2009 13:04:14
I draw a compound with E/Z double bonds in MarvinSketch (5.2.4)
C=C1CCCC\C1=[CH:6]\[CH:7]=[C:8]1/CCCC2CCCC12
than I add a Hydroxygroup, and copy the resulting structure as smiles I get the following wrong smiles:
O[C@@H]1CCC(=C)\C(C1)=[CH:6]/[CH:7]=[C:8]1\CCCC2CCCC12
which does not reproduce what I have drawn...here the E Z is converted "automatically" to E E....
cheers
Lutz
ChemAxon 990acf0dec
19-08-2009 13:09:18
Hi Lutz,
This topic is assigned to Andris, because he is the expert in the SMILES generation, but I just realized he is on holiday this week. Is it enough to get the answer early next week?
Best regards,
Akos
ChemAxon 25dcd765a3
24-08-2009 08:33:33
Hi Lutz,
It seems to be a bug.
I'll investigate it.
Andras
ChemAxon 25dcd765a3
24-08-2009 11:26:32
Hi,
The generated smiles is correct.
The clean2D algorithm generates the coordinates incorrectly regarding to the stereoinformations.
I'll fix it.
Andras
ChemAxon 25dcd765a3
16-09-2009 10:00:03
Hi Lutz,
I have fixed the cleaning problem. Marvin 5.3 will contain the fix.
Thank you for the report.
Andras