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Implement smiles predictor demo #135

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zuzg opened this issue Oct 16, 2023 · 1 comment · Fixed by #141
Closed

Implement smiles predictor demo #135

zuzg opened this issue Oct 16, 2023 · 1 comment · Fixed by #141
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zuzg commented Oct 16, 2023

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@zuzg zuzg self-assigned this Oct 16, 2023
@zuzg zuzg added the ML label Oct 16, 2023
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zuzg commented Oct 16, 2023

Low effort option (DeepPurpose): seems badly maintain, method predict requires dataframe with Label 🥴

What is interesting, it gives the same predictions regardless of labels...

image

In summary: not reliable, will try with ADMET

@zuzg zuzg mentioned this issue Oct 20, 2023
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@zuzg zuzg linked a pull request Oct 20, 2023 that will close this issue
Implement SMILES predictor #141
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@zuzg zuzg closed this as completed Oct 29, 2023
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Implement SMILES predictor zuzg/drug-screening
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