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atomlenz

Runtime error

moldenhof commited on Mar 22, 2024

Commit

d0723fe

1 Parent(s): b2c3eed

implementing predict smiles

Files changed (1) hide show

app.py CHANGED Viewed

@@ -90,7 +90,7 @@ if image_file is not None:
    atom_preds = trainer.predict(model_atom, dataset.test_dataloader())
    bond_preds = trainer.predict(model_bond, dataset.test_dataloader())
    stereo_preds = trainer.predict(model_stereo, dataset.test_dataloader())
-   charge_preds = trainer.predict(model_charge, dataset.test_dataloader())
    st.toast('Done')
    #st.write(atom_preds)
    plt.imshow(image, cmap="gray")

    atom_preds = trainer.predict(model_atom, dataset.test_dataloader())
    bond_preds = trainer.predict(model_bond, dataset.test_dataloader())
    stereo_preds = trainer.predict(model_stereo, dataset.test_dataloader())
+   charges_preds = trainer.predict(model_charge, dataset.test_dataloader())
    st.toast('Done')
    #st.write(atom_preds)
    plt.imshow(image, cmap="gray")