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Error breaking StereoBonds in reactions #3147
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Interesting, thanks. So the main difference seems to be the version? |
You could try to run the code in the different version. |
This does look like a bug, but it isn't with the components, it appears to be with chirality: This fails:
This passes:
|
@greglandrum Chirality issues should get auto assigned to you :) |
greglandrum
changed the title
Strange error when running a reaction back to a single component grouping
Error breaking StereoBonds in reactions
Jun 2, 2020
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Version '2019.09.3'
I am just noting this strange behavior where the intramolecular reaction does not seem to be allowed when disconnecting a bond to an atom that is part of a separate double bond.
Example to reproduce
gives
Though removing the outer parentheses to give
rxn = AllChem.ReactionFromSmarts('[c:1][C:2](=[O])[C:3]>>[*:1][C:2]#[N].[*:3][Mg][Cl]')
makes the reaction work perfectly fine. I am somewhat confused by this and appreciate any help with the issue. Thanks!The text was updated successfully, but these errors were encountered: