From: Investigation of the structure-odor relationship using a Transformer model
Values | |
---|---|
Atomic identity | C, O, S, N, Cl, Na, P, F, Mg, I, Br, Zn, Fe, As, Ca, B, Si, K, Co, Cr, H, Al, others |
Number of heavy neighbors | 0, 1, 2, 3, 4, other |
Number of hydrogen neighbors | 0, 1, 2, 3, 4, other |
Is aromatic | 0, 1 |
Is in ring | 0, 1 |
Hybridization type | S, SP, SP2, SP3, SP3D, SP3D2, unspecified, other |
Chirality | CW, CCW, unspecified, other |
Formal charge | 0, -1, 1, -2, 2, 3, 4, other |
Explicit valence | 0, 1, 2, 3, 4, 5, 6, 7, other |
Implicit valence | 0, 1, 2, 3, other |