Table 1 The dimensions of features used for atoms and bonds in a molecule graph. Source: Adapted from [29]
Name | Dimensions | Description |
|---|---|---|
Atom type | Total number of heavy atoms in the dataset | Atom type (e.g., C, O, N) |
Degree | 11 | Count of covalent bonds |
Implicit valence | 7 | Number of implicit H atoms attached to the atom |
Hybridization | 5 | Hybridization rearranges electron orbitals in an atom for efficient covalent bonding (e.g.,sp, sp2, sp3) |
Aromatic | 1 | Whether the atom is situated in an aromatic framework |
Formal charge | 1 | Formal charge of the atom |
Radical electrons | 1 | Number of lone electrons for the atom |
Bond type | 4 | [single, double, triple, aromatic] |
Conjugated | 1 | Whether the bond is involved in a conjugated arrangement |
Ring | 1 | Whether the bond is within a closed loop structure |