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adding partial charges about chemprop HOT 2 CLOSED

wengong-jin avatar wengong-jin commented on July 18, 2024
adding partial charges

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Comments (2)

swansonk14 avatar swansonk14 commented on July 18, 2024

Thank you for the suggestion. We have deprecated this repo in favor of https://github.com/swansonk14/chemprop, but we plan to add partial charge as a feature in the near future.

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yangkevin2 avatar yangkevin2 commented on July 18, 2024

Hi,

I tried the suggested change on bace, freesolv, and delaney random splits over 10 folds and it made no difference in performance. In addition, the features caused the model to get nans on several datasets I tested (tox21, lipo, sider), since I guess the partial charges computation might not work sometimes? Anyway since it makes no difference in performance I'm going to close the issue and not push this change for now. Thank you for the suggestion though; it was definitely worth a try.

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