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 |