openmolecules.org

 
Home » DataWarrior » Bug Reports » Canonical codes do not distinguish stereoisomers (Distinguish stereoisomers flag is ignored)
Re: Canonical codes do not distinguish stereoisomers [message #2432 is a reply to message #2431] Thu, 04 September 2025 11:20 Go to previous message
thomas is currently offline  thomas
Messages: 741
Registered: June 2014
Senior Member
I agree that this is disturbing at the first glance. However, here we have a situation, were the set of tautomers contain multiple stereo isomers. The canonical code of your different stereo isomers correctly differs for your different stereo isomers if it shall also distinguish tautomers. However, if you ask for different tautomers to create the same code, then this is what you get. The upper part of the image shows three tautomers of a part of your structure where from left to right a stereo center inverts its configuration, but all three structures are just different tautomers of the same thing. The bottom part of the image shows the same situation for the other stereo center.

/forum/index.php?t=getfile&id=907&private=0

Report message to a moderator

[Message index]
 
Read Message
Read Message
Previous Topic: Chemaxon PKA (java exception occuring)
Next Topic: Stereochemistry incorrectly reported for InChI
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Thu Dec 18 04:17:23 CET 2025

Total time taken to generate the page: 0.98659 seconds
openmolecules.org