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Typo calculating ring sizes #2

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MorganCThomas opened this issue Mar 6, 2023 · 2 comments
Open

Typo calculating ring sizes #2

MorganCThomas opened this issue Mar 6, 2023 · 2 comments

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@MorganCThomas
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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.

@maxime-langevin
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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

@MorganCThomas
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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!!

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