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Table 1 Per-atom input features computed from RDKit molecules

From: Rapid prediction of NMR spectral properties with quantified uncertainty

Feature

Description

Number

Atomic number

 

1

Atomic number

One-hot encoded {H, C, O, N, P, S, F, Cl}

8

Valence

 

1

Valence

One-hot encoded 1–6

6

Aromaticity

Does RDKit identify this atom as being part of an aromatic structure

1

Hybridization state

One-hot encoded s, sp, \(sp^2\), \(sp^3\), \(sp^3d\), \(sp^3d^2\)

6

Formal charge

Does this atom have a net charge, one-hot encoded {\(-\,1\), 0, \(+\,1\)}

3

Default valence

One-hot encoded 1–6

6

Rings

Is this atom the member of a ring , one-hot encoded 3–7

5

Total

 

37