Posted: Fri Nov 25, 2016 1:37 pmPost subject: Wrong stereochemistry in MarvinSketch
MarvinSketch 22.214.171.124 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.
Eufrozina ChemAxon personnel
Joined: 13 Dec 2010
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.
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?
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