Table 1 Descriptions of components of the feature initialization for the atomic nodes
From: Topology-enhanced molecular graph representation for anti-breast cancer drug selection
Atomic descriptor | Description | Vector size |
|---|---|---|
Atom type | 12 types of atoms in the 200 molecules of the dataset | 12-digit 0/1 vector |
Number of bonds | The number of chemical bonds that the atom participates in | 6-digit 0/1 vector |
Formal charge | The integer-form electric nucleus of the atom | 5-digit 0/1 vector |
Chirality | CW, CCW, unspecified, or other | 4-digit 0/1 vector |
Hydrogen bound number | Atomic bound hydrogen atom charge | 5-digit 0/1 vector |
Hybridization | sp, sp2, sp3, sp3d, or sp3d2 | 5-digit 0/1 vector |
Aromaticity | Whether the atom is part of an aromatic hydrocarbon | 1-digit 0/1 vector |
Atom mass | The mass of the atom | A normalized number between 0 and 1 |