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Stereochemistry #78

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yuhuafang opened this issue Mar 25, 2020 · 1 comment
Open

Stereochemistry #78

yuhuafang opened this issue Mar 25, 2020 · 1 comment

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@yuhuafang
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I'm wondering if anyone can help me with this but SMILE strings with stereochemistry seem to be not processable in this model. These strings include ones with "/" "" or "@"

Thank you

Joshua
@danpol
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danpol commented Mar 26, 2020

Hi, @yuhuafang! We do not specify the stereochemistry of compounds in the dataset since none of the metrics take stereochemistry into account. However, you can obtain a dataset with stereochemistry by running prepare_dataset.py script with --isomeric option.

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@danpol @yuhuafang