Table 2 Accuracy of benchmark study for reaction classification and naming
From: Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices
Reaction class | Classification accuracy (%) | Naming accuracy (%) | Count |
|---|---|---|---|
Heteroatom alkylation and arylation | 92.8 | 92.6 | 14,000 |
Acylation | 81.2 | 97.3 | 8000 |
C–C coupling | 99.8 | 96.9 | 5000 |
Reduction | 96.5 | 98.9 | 4000 |
Oxidation | 99.3 | 97.9 | 3000 |
Protection | 93.9 | 93.1 | 1000 |
Deprotection | 95.6 | 95.8 | 8000 |
Functional group addition | 74.4 | 93.8 | 5000 |
Functional group interconversion | 97.1 | 99.4 | 2000 |
Total | 91.1 | 95.5 | 50,000 |