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IBM / regression-transformer

Regression Transformer (2023; Nature Machine Intelligence)
https://www.nature.com/articles/s42256-023-00639-z
MIT License
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Problem with example #6

Closed pjuangph closed 1 year ago

pjuangph commented 1 year ago

I ran this code python scripts/generate_example_data.py examples/example.smi examples/qed_property_example.txt

And it produced this error

[15:35:57] Explicit valence for atom # 1 N, 6, is greater than permitted Problem processing SMILES=O=N=

Can the authors take a look? Thanks.

jannisborn commented 1 year ago

Hi @pjuangph, thanks for reporting! This was simply caused by an invalid SMILES in the test dataset. I just removed that molecule in 38b3437, the example runs fine now. Sorry for the inconvenience and let us know if you observe anything else.