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. 2022 May 12;13(1):54–67. doi: 10.1016/j.apsb.2022.05.004

Table 3.

The initial edge features used in GNN.

Edge feature Size Description
Bond type 4 [single, double, triple, aromatic] (one-hot)
Conjugation 1 Whether the bond is conjugated [0/1] (one-hot)
Ring 1 Whether the bond is part of a ring [0/1] (one-hot)
Stereo 6 [none, any, E/Z or cis/trans] (one-hot)