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Table 1 Atomic features

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