Electrofugality/Nucleofugality

[Yujikaiya]

Hi, thank you for providing very nice tools.

I have one comment and one question.

Comment
In the documentation below, mathmatic equation of electrofugality and nucleofugality are reversed.
https://digital-chemistry-laboratory.github.io/morfeus/xtb.html

According to the reference
https://doi.org/10.1039/B500996K

Question
When evaluating the electrofugality/nucleofugality, should the evaluated substrate be calculated as a radical fragment instead of the anion/cation state?
If anyone has already used electrofugality/nucleofugality calculations to evaluate leaving groups, it would be very helpful if you could provide sample codes.

[kjelljorner]

Thank you for spotting this. You are right that the definitions are exchanged in the documentation. Happily, the code is right. @LaurianeJD could you correct the documentation?

morfeus/morfeus/xtb.py

Line 250 in 974e5dd

elif variety == "electrofugality":

Regarding the charge, from what I understand, they should have the same charge as the overall molecule. In case of a neutral molecule, that would be a radical fragment. But I don't have much experience with this index.