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Add ChemicalDomain.from_dataset #60

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lilyminium opened this issue Aug 31, 2023 · 0 comments
Open

Add ChemicalDomain.from_dataset #60

lilyminium opened this issue Aug 31, 2023 · 0 comments

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@lilyminium
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lilyminium commented Aug 31, 2023

Is your feature request related to a problem?

I manually made the SMILES strings myself for the ChemicalDomains in the published models, but this is a very automatable process if we just iterate over all possible elements and all possible bonds and check for presence in the training data.

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It would be nice if we could amalgamate patterns (e.g. [#17:1]=,#[*:2] instead of manually listing every iteration) but definitely a nice-to-have rather than essential.

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