| atom feature |
Description |
Size |
| atom type |
[B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, I, At, meta |
16 (one-hot) |
| degree |
number of covalent bonds [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] |
11 (one-hot) |
| hybridization |
[sp, sp2, sp3, sp3d, sp3d2] |
5 (one-hot) |
| implicit valence |
implicit valence of the atom [0, 1, 2, 3, 4, 5, 6,] |
7 (one-hot) |
| radical electrons |
number of radical electrons |
1(integer) |
| formal charge |
formal charge of the atom |
1 (integer) |
| aromatic |
whether the atom is part of an aromatic system |
1 (integer) |
| bond feature |
Description |
Size |
| bone type |
[single, double, triple, aromatic] |
4 (one-hot) |
| conjugated |
whether the bond is part of a conjugated system |
1 (integer) |
| ring |
whether the bond is part of a ring |
1 (integer) |
