Ryan-Rhys / The-Photoswitch-Dataset

Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/content/articlehtml/2022/sc/d2sc04306h

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3-D structures of some of the data

ppxasjsm opened this issue · comments

Hi,

I was wondering if you have any 3D structures available for the dataset, or you only worked with SMILES.

Thanks for the help.

Best wishes,
-Toni

Hi Toni,

Apologies for the delay in responding! We only worked with SMILES!

Best wishes,
Ryan