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Published 20 hours ago • verified publisher icon rdkit

Fix for trimethylcyclohexane error

Open tadhurst-cdd opened this issue 4 months ago • 0 comments

Reference Issue

Trimethylcyclohexane gave incorrect results from canonicalizeStereoGroups.

What does this implement/fix? Explain your changes.

The call to rank the atoms for two of the possible expansions in canonicalizeStereoGroups did not give ordering that distinguished the mols when all three of the chiral atoms were equivalent (CW.CW.CW or CCW.CCW.CCW). The call was altered to "break ties", and the problem was resolved.

Any other comments?

tadhurst-cdd avatar Oct 21 '24 13:10 tadhurst-cdd