Table 1 RRT sets extracted used for RTSA validation
Template set | Radius | Support (minimum number of reaction examples per template) | Size |
|---|---|---|---|
RRT-0-1 | 0 | 1 | 83,942 |
RRT-0-10 | 0 | 10 | 7945 |
RRT-0-100 | 0 | 100 | 960 |
RRT-0-1000 | 0 | 1000 | 165 |
RRT-0-10000 | 0 | 10,000 | 21 |
RRT-1-1 | 1 | 1 | 180,862 |
RRT-1-10 | 1 | 10 | 14,567 |
RRT-1-100 | 1 | 100 | 1614 |
RRT-1-1000 | 1 | 1000 | 144 |
RRT-1-10,000 | 1 | 10,000 | 4 |
RRT-2-1 | 2 | 1 | 325,873 |
RRT-2-10 | 2 | 10 | 20,499 |
RRT-2-100 | 2 | 100 | 1264 |
RRT-2-1000 | 2 | 1000 | 57 |
RRT-2-10,000 | 2 | 10,000 | 3 |