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Table 10 Summary of the Decision Forest performance [5] against the NGN performance on ER.

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

Design

Method

Q(%)

SE(%)

SP(%)

MCC

Leave-10%-Out

Decision Forest

81.9

-

-

-

Leave-20%-Out

SMILES-NGN

69.3±2.28

71.7±2.39

66.0±2.74

0.373±0.047

 

InChI-NGN

66.1±1.70

69.5±2.65

61.6±1.33

0.309±0.040

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BMC Bioinformatics

ISSN: 1471-2105

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