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PNNL-CompBio / ML_UVvisModels

BSD 2-Clause "Simplified" License
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Missing model weights for ML_UVvisModels/UVvis-MPNN/original #1

Open rhjvanworkum opened 4 months ago

rhjvanworkum commented 4 months ago

The pretrained model weights at ML_UVvisModels/UVvis-MPNN/original are missing in the repo (they are there for the other chemprop models with e.g. 3D distances as input features).

I would love to try out this model, so maybe you could upload the model weights.

mcnaughtonadm commented 4 months ago

Sorry, just noticed this!

Ah, yes we don't have those weights in the repo for some reason. I will investigate.

You can still use the version that uses 3D distances without needing to supply your own 3D features in the meantime. The code will compute them via rdkit conformers if you don't supply your own as input features.