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Hi Morgan,
Hope you are doing well!
You are right, this is a mistake on my part, and we will correct it ASAP.
I checked and fortunately it didn't have any nefarious impact given that in most datasets the minimum ring size is 3 (so it doesn't put additional constraints), and that in general the models benchmarked here tend to cause issues with large ring sizes more than small ones.
Maxime
Just thought I'd point it out when I saw it! Good to hear it didn't affect the results, I would also expect the same to be honest.
I think I also saw somewhere (probably a while ago now) that you submitted and passed your viva - so belated congratulations!!
Hey, I think I came across a typo here https://github.com/Sanofi-Public/IDD-papers-generative-applicability-domains/blob/main/featurizers.py#L143
The maximum ring size is calculated instead of the minimum ring size.
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