Skip to main content

Table 3 Tanimoto similarities

From: STOUT: SMILES to IUPAC names using neural machine translation

Training dataset size

30 Mio

60 Mio

Invalid IUPAC names

21.41%

14.50%

Valid IUPAC names

78.59%

85.50%

Tanimoto 1.0 count on the total test dataset

58.36%

72.33%

Tanimoto 1.0 count on valid IUPAC names

74.26%

84.59%

Average Tanimoto (measured for total test dataset)

0.75

0.83

Average Tanimoto (measured for valid IUPAC names)

0.96

0.98