mgyigit commited on
Commit
0c5ec43
1 Parent(s): 8a4ac10

Update inference.py

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Files changed (1) hide show
  1. inference.py +5 -4
inference.py CHANGED
@@ -223,10 +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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- "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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  # 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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