Table 2.
Summary of 28 atom descriptions of a compound
| Feature | Description | Size |
|---|---|---|
| Atom type | C, N, O, S, F, P, Cl, Br, I and other (one-hot) | 10 |
| Implicit valance | Bonding hydrogens (integer) | 1 |
| Hybridization | sp, sp2, sp3 and other hybridization (one-hot) | 4 |
| Charges | Formal charge (integer) | 1 |
| Partial charge (float) | 1 | |
| Radical electrons (integer) | 1 | |
| Ring structure | The atom is included in rings of size (3–8) (binary) | 6 |
| Chemo-property | Chirality: Is the atom a chiral center or not (one-hot) | 1 |
| Aromatic: Is the atom in an aromatic system (one-hot) | 1 | |
| Hydrogen bonding: Is the atom a hydrogen bond donor and/or an acceptor (binary) | 2 | |
| Total | 28 |