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I just noticed that this OFF Toolkit test stopped raising the expected exception in openff-nagl 0.5.0.
I see there were some changes to molecule sanitization since nagl 0.4 so maybe the intentionally malformed molecule now gets fixed internally. I'm having some trouble finding where the forbidden smarts are defined so I'd love either a pointer to that or a new molecule that raises an error.
The text was updated successfully, but these errors were encountered:
@lilyminium pointed out that the old molecule C=[Cl+] is now being handled by the lookup table, but CCC=[Cl+], a trivial expansion of the molecule to make it too large for the lookup table, works for my purposes.
I just noticed that this OFF Toolkit test stopped raising the expected exception in openff-nagl 0.5.0.
I see there were some changes to molecule sanitization since nagl 0.4 so maybe the intentionally malformed molecule now gets fixed internally. I'm having some trouble finding where the forbidden smarts are defined so I'd love either a pointer to that or a new molecule that raises an error.
The text was updated successfully, but these errors were encountered: