Table 1 Atom and bond features used in the present work
Indices | Atom description |
|---|---|
0–100 | Atomic number (1 to 100) |
101–107 | Degree (1 to 5) |
108–113 | Formal charge (− 2 to + 2) |
114–118 | Chiral tag (0 to 4) |
119–124 | Number of hydrogens (0 to 4) |
125–130 | Hybridization (SP, SP2, SP3, SP3D, SP3D2) |
131 | Aromatic atom |
132 | Atomic mass * 0.01 |
Indices | Bond description |
|---|---|
133 | Bond present |
134–136 | Bond type (single, double, triple) |
137 | Aromatic bond |
138 | Conjugated bond |
139 | Bond present in ring |
140–146 | Bond stereo code (RdKit) |