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Table 5 Summary of quality assessment of candidate reactants

From: Substructure-based neural machine translation for retrosynthetic prediction

Reaction number FGI or bond disconnectiona Core structureb Reactive functional group Avg.c Tcd
1 1.00 0.33 (2/3 fragments) 1.00 0.78 0.64
2 1.00 0.67 (1/3 fragment’s positions) 1.00 0.89 0.85
3 1.00 0.69 (C1 = 0.88, fragment’s side subst.; C2 = 0.5, 1/2 fragments) 0.50 (1 for thiol, 0 for chloride) 0.73 0.57
4 1.00 0.96 (C1 = 0.92, position of side subst.; C2 = 1.0, Cl is omitted) 1.00 0.99 0.87
5 1.00 0.83 (C1 = 0.67,1/3 fragments; C2 is exact) 1.00 0.94 0.84
6 1.00 0.67 (C1 is exact; C2 = 0.33, 2/3 fragments) 1.00 0.89 0.73
  1. a The functional group interconversion (FGI) or bond disconnection and reactive functional group columns represent the correctness in a True(1)/False(0) fashion
  2. b The core structure column presents the averaged accuracy of the core structures of candidate molecules by capturing the correctness of core structures themselves as well as the type and positions of side-substituents. The source of errors are given inside the parenthesis e.g., “C2=0.33, 2/3 fragments” implies that the accuracy of candidate reactant 2 is 0.33 because 2 out of 3 fragments are wrongly predicted. C1: Candidate 1, C2: Candidate 2
  3. c The average of the three criteria
  4. d The averaged Tc values of candidate reactants