Closed rvianello closed 3 days ago
This PR fixes one of the "1-3 charge recombination" normalization transformations to prevent the undesired application on two adjacent N-oxide groups.
A similar constraint I think is already in place for the aliphatic case, and this is basically the same, but applying to aromatic rings.
What does this implement/fix? Explain your changes.
This PR fixes one of the "1-3 charge recombination" normalization transformations to prevent the undesired application on two adjacent N-oxide groups.
Any other comments?
A similar constraint I think is already in place for the aliphatic case, and this is basically the same, but applying to aromatic rings.