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Add smiles string to QM9 dataset #7867

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merged 7 commits into from
Aug 10, 2023
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hatemhelal
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@hatemhelal hatemhelal commented Aug 10, 2023

The smiles string is useful for many molecular GNNs that try and learn the mapping between the SMILES representation and molecular properties. This change relies on the dataset being pre-processed with RDKit.

@rusty1s rusty1s changed the title add smiles string to QM9 dataset Add smiles string to QM9 dataset Aug 10, 2023
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codecov bot commented Aug 10, 2023

Codecov Report

Merging #7867 (2167e52) into master (e95cdaf) will not change coverage.
Report is 1 commits behind head on master.
The diff coverage is n/a.

❗ Current head 2167e52 differs from pull request most recent head f045982. Consider uploading reports for the commit f045982 to get more accurate results

@@           Coverage Diff           @@
##           master    #7867   +/-   ##
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  Coverage   89.50%   89.50%           
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  Files         456      456           
  Lines       26615    26615           
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  Hits        23822    23822           
  Misses       2793     2793           

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@hatemhelal hatemhelal marked this pull request as ready for review August 10, 2023 12:25
@hatemhelal hatemhelal requested a review from wsad1 as a code owner August 10, 2023 12:25
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@rusty1s thanks for the speedy review as ever!

Would it be possible to also update the pre-processed dataset used as a fallback when RDKit is not installed?

Happy to help with that if I can.

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rusty1s commented Aug 10, 2023

Would it be possible to also update the pre-processed dataset used as a fallback when RDKit is not installed?

Yes, I can take care of that.

@rusty1s rusty1s enabled auto-merge (squash) August 10, 2023 12:40
@rusty1s rusty1s merged commit bdf92ce into pyg-team:master Aug 10, 2023
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