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ersilia-os / eos30gr

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Remove redundancy that leads to null output in main.py #9

Closed Malikbadmus closed 3 months ago

Malikbadmus commented 5 months ago

Removing this redundancy code (a remnant from the conversion to sdf files ) in main.py as it makes execution fail for SMILES string that cannot be standardized and results in a Null Output predictions for those instances. I then ran predictions with the previously used datasets, on the updated repo and predictions was gotten for all molecules.

Results without code: eos30gr_pred.csv

Results with code: eos30gr_output.csv

GemmaTuron commented 3 months ago

Hi @Malikbadmus

I think this is fine. I'll merge the PR and work on retraining the model to make sure we provide a working model Thanks!