Nodes features
| Feature | Size | Description |
|---|---|---|
| Atom type | 8 | One-hot encoded (B, C, N, O, F, P, S, and others) |
| Hybridization | 7 | One-hot encoded (other, sp, sp2, sp3, sq planar, trigonal bipyramidal, octahedral) |
| Partial charge | 1 | Float (Gasteiger charge model) |
| Is hydrophobic | 1 | Boolean |
| Is in an aromatic cycle | 1 | Boolean |
| Is H-bond acceptor | 1 | Boolean |
| Is H-bond donor | 1 | Boolean |
| Is H-bond donor hydrogen | 1 | Boolean |
| Is negatively charged/chargeable | 1 | Boolean |
| Is positively charged/chargeable | 1 | Boolean |