Table 2. Number of mistakes per superclass for each model on the Pistachio test set (13′862 reactions). The error-set column gives the number of reactions mistaken by at least one model and the corresponding percentage within that superclass.
| Class description | Super class | RXNMapper | RXNMapper -v2 | RXNMapper -P | LocalMapper | Error set [# (%)] | Full test set |
|---|---|---|---|---|---|---|---|
| Heteroatom alkylation/arylation | 1 | 187 | 173 | 166 | 274 | 386 (19.6) | 1′974 |
| Acylation related processes | 2 | 185 | 176 | 152 | 198 | 298 (23.5) | 1′269 |
| C–C bond formation | 3 | 449 | 360 | 371 | 576 | 758 (27.8) | 2′727 |
| Heterocycle formation | 4 | 486 | 425 | 394 | 657 | 916 (36.7) | 2′494 |
| Protections | 5 | 11 | 2 | 3 | 28 | 28 (23.3) | 120 |
| Deprotections | 6 | 29 | 17 | 12 | 83 | 107 (14.4) | 741 |
| Reductions | 7 | 39 | 37 | 45 | 68 | 102 (15.0) | 679 |
| Oxidations | 8 | 127 | 112 | 96 | 153 | 221 (36.7) | 603 |
| Functional group interconversion | 9 | 478 | 399 | 375 | 558 | 829 (29.6) | 2′804 |
| Functional group addition | 10 | 58 | 39 | 37 | 65 | 93 (33.6) | 277 |
| Separation processes | 11 | 13 | 22 | 14 | 26 | 42 (24.9) | 169 |
| Miscellaneous | 12 | 4 | 5 | 4 | 5 | 5 (100) | 5 |
| Total | 2′066 | 1′767 | 1′669 | 2′691 | 3′785 (27.3) | 13′862 |