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Table 2 Atom features provided by the molecule-graph conversion tool from Deep Graph Library

From: Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network

No.

Description

No. of bits

Form

1

One hot encoding of the atom type

1-43

Binary

2

One hot encoding of the atom degree

44-54

Binary

3

One hot encoding of the number of implicit Hs on the atom

55-61

Binary

4

Formal charge of the atom

62

Numerical

5

Number of radical electrons of the atom

63

Numerical

6

One hot encoding of the atom hybridization

64-68

Binary

7

Whether the atom is aromatic

69

Numerical

8

One hot encoding of the number of total Hs on the atom

70-74

Binary