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Update inference.py
Browse files- inference.py +0 -5
inference.py
CHANGED
@@ -227,11 +227,6 @@ class Inference(object):
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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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"Novelty (AKT)": novelty(metric_calc_dr, drug_smiles),
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"MaxLen": Metrics.max_component(uniqueness_calc, self.vertexes),
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"MeanAtomType": Metrics.mean_atom_type(nodes_sample),
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"SNN (ChEMBL)": average_agg_tanimoto(np.array(real_vecs), np.array(gen_vecs)),
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"SNN (AKT)": average_agg_tanimoto(np.array(drug_vecs), np.array(gen_vecs)),
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}
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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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