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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