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 |