User 9d02774534
25-11-2016 12:37:39
MarvinSketch 16.5.23.0 incorrectly determines stereochemistry in a few similar compounds in my company database. It assumes that absolute configuration at a tetrahedral carbon atom is S while in reality it is R - confirmed by several chemists.
I cannot share the molecules with you, but I'll answer any other questions.
ChemAxon f052bdfe3c
28-11-2016 15:01:16
Hello Anna,
I apologise for the late answer. Is there any chance that you can reproduce the error on similar, but not confidential molecules? Or could you send me directly the molecules by email. Without any test case it is really hard to see whether something went wrong.
Thanks,
Efi
User 9d02774534
12-12-2016 13:31:46
Attached you will find a problematic structure - this time Marvin claims it's configuration R instead of S
ChemAxon f052bdfe3c
13-12-2016 10:28:34
Thank you for the example, we are investigate it.
Best regards,
Efi
User 9d02774534
27-12-2016 11:01:32
Is there any solution yet?
ChemAxon 5693b0ec15
27-12-2016 11:11:45
Dear Anna,
We apologize for any inconvenience this problem may cause you.
We're doing everything we can to solve it as quickly as possible and when it is taken care of, we will certainly let you know.
Best regards,
Nikolett Mihala
ChemAxon afdac7b783
13-01-2017 09:12:52
Dear Anna,
First of all, thank you for the reported error, it highlighted a defect of the stereo representation.
Unfortunately the investigation took longer than we expected. We are still working on the amendment of the code.
As soon as the fix is ready, could we ask you to test the fixed version on your molecule set?
Best regards,
Viktoria
User 9d02774534
13-01-2017 09:34:26
Of course - my company is postponing IJC update waiting for this fix to be released.
ChemAxon f052bdfe3c
08-03-2017 09:43:15
The issue has been solved, and version 17.2.27 contains the fix.
Best regards,
Efi