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app.py
CHANGED
@@ -79,7 +79,7 @@ smiles_image_mapping = {
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"Mol 5": {"smiles": "C=CCS[C@@H](C)CC(=O)OCC", "image": "img/img5.png"} # Example SMILES for chloroethane
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}
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datasets = ["BACE", "ESOL", "Custom Dataset"]
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models_enabled = ["SELFIES-TED", "MHG-GED", "MolFormer", "SMI-TED"]
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@@ -393,7 +393,7 @@ def display_plot(plot_type):
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# Predefined dataset paths (these should be adjusted to your file paths)
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predefined_datasets = {
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"
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"ESOL": f"./data/esol/train.csv, ./data/esol/test.csv, smiles, prop",
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}
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"Mol 5": {"smiles": "C=CCS[C@@H](C)CC(=O)OCC", "image": "img/img5.png"} # Example SMILES for chloroethane
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}
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datasets = ["","BACE", "ESOL", "Custom Dataset"]
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models_enabled = ["SELFIES-TED", "MHG-GED", "MolFormer", "SMI-TED"]
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# Predefined dataset paths (these should be adjusted to your file paths)
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predefined_datasets = {
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"BACE": f"./data/bace/train.csv, ./data/bace/test.csv, smiles, Class",
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"ESOL": f"./data/esol/train.csv, ./data/esol/test.csv, smiles, prop",
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}
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