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Table 3 Evaluation of models modifying the presence of halogen moieties and the number of aromatic rings

From: Mol-CycleGAN: a generative model for molecular optimization

  Halogen moieties Aromatic rings
\(X \rightarrow G(X)\) \(Y \rightarrow F(Y)\) \(X \rightarrow G(X)\) \(Y \rightarrow F(Y)\)
Success rate 0.6429 0.7161 0.5342 0.4216
Non-identity 0.9345 0.9574 0.9082 0.8899
Uniqueness 0.9952 0.9953 0.9957 0.9954
  1. Success rate is the fraction of times when a desired modification occurs. Non-identity is the fraction of times when the generated molecule is different from the starting one. Uniqueness is the fraction of unique molecules in the set of generated molecules
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Journal of Cheminformatics

ISSN: 1758-2946

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