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Characteristics of the 163 training-set and 51 test-set molecules
| Training-set | Test-set | |
|---|---|---|
| Molecular weight |
301 (100–500) |
392 (150–1950) |
| Number of carbons |
16 (5–26) |
22 (0–86) |
| Number of heteroatoms |
5 (1–11) |
9 (3–52) |
| Number of rings |
2 (0–5) |
3 (0–11) |
| Number of aromatic rings |
2 (0–4) |
1 (0–3) |
| Number of stereocentres | 1 (0–9) | 1 (0–15) |
Each element of the table lists the median value, together with the corresponding range in brackets.
