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. 2021 Apr 7;7(15):eabe4166. doi: 10.1126/sciadv.abe4166

Table 2. Test datasets.

Datasets used for the comparison with other tools.

Number of
reactions 		Average
number of
reactant
atoms 		Average
number of
product atoms
Test set
Simple reactions
(16)		 100 27.1 27.1
Typical reactions
(16)		 100 19.9 19.6
Complex
reactions (16)		 201 25.7 24.8
USPTO bond
changes (16)		 281 26.0 23.7
Schneider 50k
test (34)		 49,000 43.3 26.1