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Update src/bin/binding_affinity_estimator.py
Browse files
src/bin/binding_affinity_estimator.py
CHANGED
@@ -191,6 +191,6 @@ def predict_affinities_and_report_results():
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multiplied_vectors_df = calculate_vector_multiplications(skempi_vectors_df)
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model = linear_model.BayesianRidge()
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result_df, result_detail_df = predictAffinityWithModel(model,multiplied_vectors_df)
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result_df.to_csv(r"../results/Affinity_prediction_skempiv1_{0}.csv".format(representation_name),index=False)
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result_detail_df.to_csv(r"../results/Affinity_prediction_skempiv1_{0}_detail.csv".format(representation_name),index=False)
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multiplied_vectors_df = calculate_vector_multiplications(skempi_vectors_df)
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model = linear_model.BayesianRidge()
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result_df, result_detail_df = predictAffinityWithModel(model,multiplied_vectors_df)
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result_df.to_csv(os.path.join(script_dir, r"../results/Affinity_prediction_skempiv1_{0}.csv".format(representation_name)),index=False)
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result_detail_df.to_csv(os.path.join(script_dir, r"../results/Affinity_prediction_skempiv1_{0}_detail.csv".format(representation_name)),index=False)
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