Table 1 Per-atom input features computed from RDKit molecules
From: Rapid prediction of NMR spectral properties with quantified uncertainty
| Feature | Description | Number |
|---|---|---|
| Atomic number | 1 | |
| Atomic number | One-hot encoded {H, C, O, N, P, S, F, Cl} | 8 |
| Valence | 1 | |
| Valence | One-hot encoded 1–6 | 6 |
| Aromaticity | Does RDKit identify this atom as being part of an aromatic structure | 1 |
| Hybridization state | One-hot encoded s, sp, \(sp^2\), \(sp^3\), \(sp^3d\), \(sp^3d^2\) | 6 |
| Formal charge | Does this atom have a net charge, one-hot encoded {\(-\,1\), 0, \(+\,1\)} | 3 |
| Default valence | One-hot encoded 1–6 | 6 |
| Rings | Is this atom the member of a ring , one-hot encoded 3–7 | 5 |
| Total | 37 |