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Update inference.py
Browse files- inference.py +5 -5
inference.py
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@@ -223,11 +223,11 @@ class Inference(object):
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# post-process * to Carbon atom in valid molecules
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return{
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"Runtime (seconds)": f"{et
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"Validity": f"{fraction_valid(metric_calc_dr)
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"Uniqueness": f"{fraction_unique(uniqueness_calc)
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"Novelty (Train)": f"{novelty(metric_calc_dr, chembl_smiles)
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"Novelty (Inference)": f"{novelty(metric_calc_dr, chembl_test)
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}
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# post-process * to Carbon atom in valid molecules
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return{
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"Runtime (seconds)": f"{et:.2f}",
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"Validity": f"{fraction_valid(metric_calc_dr):.2f}",
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"Uniqueness": f"{fraction_unique(uniqueness_calc):.2f}",
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"Novelty (Train)": f"{novelty(metric_calc_dr, chembl_smiles):.2f}",
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"Novelty (Inference)": f"{novelty(metric_calc_dr, chembl_test):.2f}",
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}
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