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Update inference.py
Browse files- inference.py +4 -4
inference.py
CHANGED
@@ -223,10 +223,10 @@ class Inference(object):
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# post-process * to Carbon atom in valid molecules
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return{
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"Validity": fraction_valid(metric_calc_dr),
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"Uniqueness": fraction_unique(uniqueness_calc),
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"Novelty (Train)": novelty(metric_calc_dr, chembl_smiles),
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"Novelty (Inference)": 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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"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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