Table 1 Atomic and bond attributes used in CCGNet.
Feature | Description |
|---|---|
Atom | |
Atom type | Cl, N, P, Br, B, S, I, F, C, O, H (one-hot) |
Hybridization | SP2, SP3, SP, S (one-hot) |
Chirality | None, R, S (binary) |
is_chiral | True or False (binary) |
is_spiro | True or False (binary) |
is_cyclic | True or False (binary) |
is_aromatic | True or False (binary) |
is_acceptor | True or False (binary) |
is_donor | True or False (binary) |
Explicitvalence | Integer |
Implicitvalence | Integer |
Formal charge | Integer |
Degree | Integer |
Total H number | Integer |
Vdw radius | Float |
Atomic_number | Integer |
Bond | |
Bond type | Single, double, triple, aromatic (one-hot) |
