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implement option for substructure_preserver in generated Examples space #134

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ChrisCollison opened this issue Mar 21, 2023 · 1 comment

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@ChrisCollison
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I want to be able to have a space of examples for which I preserve a key central substructure. Stoned documentation suggests code for generating that Examples set, by excluding perturbed molecules where the substructure has been modified.
(See https://github.com/aspuru-guzik-group/stoned-selfies/blob/main/stoned_selfies_tut.ipynb)

@whitead
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whitead commented Mar 8, 2025

Not sure how efficient it would be, but you can just filter your subspace if you can define the substructure some how.

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