Dataset used in our publication
| USPTO_NPL | |
|---|---|
| 62370 organic reactions(.txt) | Click to Save (~7MB) |
| BioChem | |
| 33710 biochemical reactions(.zip) | Click to Save (~3MB) |
| Multi-step test set | |
| internal/external cases(.txt) | Click to Save (~30KB) |
| chemical space of test set | |