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Update app.py
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app.py
CHANGED
@@ -1117,9 +1117,9 @@ def update_df(file, progress=gr.Progress(track_tqdm=True)):
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df['Scaffold SMILES'] = df['Scaffold'].parallel_apply(lambda x: Chem.MolToSmiles(x))
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df['Pharmacophore'] = None
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if task == 'Compound-Protein Binding Affinity':
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# Convert Y^ from pIC50 to IC50
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if 'Y^' in df.columns:
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df['Y^'] = 10 ** (-df['Y^'])
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n_compound = df['X1'].nunique()
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n_protein = df['X2'].nunique()
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df['Scaffold SMILES'] = df['Scaffold'].parallel_apply(lambda x: Chem.MolToSmiles(x))
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df['Pharmacophore'] = None
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if task == 'Compound-Protein Binding Affinity':
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+
# Convert Y^ from pIC50 (nM) to IC50 (nM)
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if 'Y^' in df.columns:
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df['Y^'] = 10 ** (-df['Y^'] / 9)
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n_compound = df['X1'].nunique()
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n_protein = df['X2'].nunique()
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