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Dataset statistics.
| Dataset | Number of Reactions | Number of Transformations | Number of Unique Combinations of Condition Components |
|---|---|---|---|
| Modeling set | 66,840 | 54,345 | 507 |
| Training set | 42,541 | 40,870 | 494 |
| Retrospective test set | 5103 | 4888 | 264 |
| Prospective test set | 5011 | 4992 | 144 |
The modeling sets cannot be provided being the proprietary data of Reaxys®.
