Stopped stripping chirality in sanitize

ur-whitelab / exmol

Explainer for black box models that predict molecule properties

https://ur-whitelab.github.io/exmol/

MIT License

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Closed whitead closed 2 years ago

whitead commented 2 years ago

Fixes #94

geemi725 commented 2 years ago

Cannot see a significant change in the results. Chemical spaces look quite similar too.

hgandhi2411 commented 2 years ago

Cannot see a significant change in the results. Chemical spaces look quite similar too.

@whitead What change are we expecting in the results with the sanitization and kekulization removed? I didn't see a major change in my results.

whitead commented 2 years ago

@geemi725 @hgandhi2411 Nothing is good. The main goal is to not remove stereocehmistry information.