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. 2021 Sep 3;13:63. doi: 10.1186/s13321-021-00543-x

Table 1.

Evaluation metrics for the illustrative example 1,1,1-Trichloroethane from the EAWAG-BBD package

Evaluation approach Accuracy Precision Recall
SG 0.75 0.75 1.0
MG 1.0 1.0 1.0