Performance of the substructure prediction model for selected substructures in test set.

Entry	Substructure	SMARTS string	Accuracy	F 1 score	PRC-AUC score	Number in set
1		[CX4H3]	0.947	0.950	0.993	52
2		[CX4H3][CX4H0]	1.000	1.000	1.000	9
3		[CX4H3][CX4H1]	0.979	0.900	0.955	10
4		[CX4H3][CX3H0]	0.979	0.917	0.992	11
5		[CX4H3][OX2H0]	0.979	0.500	0.711	3
6		[CX3]( [OX1])O	0.916	0.907	0.993	47
7		[CX3]( [OX1])C	0.968	0.968	0.998	46
8		O [CX3][CX4H]	0.968	0.914	0.952	19
9		[cH]	1.000	1.000	1.000	32
10		[cH][cH]	0.958	0.929	0.994	27
11		[CX4H2][CX4H2]	0.926	0.877	0.956	29
12		[#6H1]	0.895	0.923	0.984	64
13		[OX2H1]	0.947	0.959	0.993	61
14		[#7X3H2]	0.905	0.816	0.862	23
15		[#7X3H1]	0.779	0.222	0.490	19