Substructure-based neural machine translation for retrosynthetic prediction

Table 5 Summary of quality assessment of candidate reactants

Reaction number	FGI or bond disconnection^a	Core structure^b	Reactive functional group	Avg.^c	T_c^d
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

^a The functional group interconversion (FGI) or bond disconnection and reactive functional group columns represent the correctness in a True(1)/False(0) fashion
^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
^c The average of the three criteria
^d The averaged T_c values of candidate reactants

ISSN: 1758-2946