Table 1 Atom Features
From: Learning symmetry-aware atom mapping in chemical reactions through deep graph matching
Feature | Description | Size |
|---|---|---|
Atom Type | Atom type | 64 |
# Heavy Neighbors | 0, 1, 2, 3, 4, More than four | 6 |
Formal Charge | -3, -2, -1, 0, 1, 2, 3, Extreme | 8 |
Hybridization | s, sp, sp2, sp3, sp3d, sp3d2, Other | 7 |
Explicit Valence | 1, 2, 3, 4, 5, 6 | 6 |
Is In Ring | Whether atom is part of a ring | 1 |
Aromaticity | Whether atom is part of an aromatic group | 1 |
Atomic Mass Scaled | Normalized atom mass | 1 |
VDW Radius Scaled | Normalized van der waals radius | 1 |
Covalent Radius Scaled | Normalized covalent radius | |
Chirality Type | Unspecified, Tetrahedral CW, Tetrahedral CCW, Other | 4 |
# Hydrogen | 0, 1, 2, 3, 4, More than four | 6 |