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Update app.py
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app.py
CHANGED
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@@ -917,7 +917,8 @@ def submit_predict(predict_filepath, task, preset, target_family, opts, job_info
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def max_sim(smiles):
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return max_tanimoto_similarity(smiles, seen_smiles_with_fp=pos_compounds_df)
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prediction_df[['Max. Tanimoto Similarity
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prediction_df['X1'].parallel_apply(max_sim).apply(pd.Series)
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)
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max_sim.cache_clear()
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@@ -931,7 +932,8 @@ def submit_predict(predict_filepath, task, preset, target_family, opts, job_info
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compound_targets = df_training.loc[df_training['X1'] == compound]
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return max_sequence_identity(x2, seen_fastas=compound_targets)
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prediction_df[['Max. Sequence Identity
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prediction_df['X1^'].parallel_apply(calculate_max_sequence_identity).apply(pd.Series)
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)
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prediction_df.drop(['X1^'], axis=1, inplace=True)
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def max_sim(smiles):
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return max_tanimoto_similarity(smiles, seen_smiles_with_fp=pos_compounds_df)
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prediction_df[['Max. Tanimoto Similarity to Known Target Ligands',
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'Max. Tanimoto Similarity Target Ligand']] = (
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prediction_df['X1'].parallel_apply(max_sim).apply(pd.Series)
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)
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max_sim.cache_clear()
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compound_targets = df_training.loc[df_training['X1'] == compound]
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return max_sequence_identity(x2, seen_fastas=compound_targets)
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prediction_df[['Max. Sequence Identity to Known Ligand Targets',
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'Max. Sequence Identity Ligand Target']] = (
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prediction_df['X1^'].parallel_apply(calculate_max_sequence_identity).apply(pd.Series)
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)
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prediction_df.drop(['X1^'], axis=1, inplace=True)
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