Table 2 Featurization used to embed molecular bonds in R-MAT
Indices | Description |
|---|---|
\(0 - 3\) | Bond order as one-hot vector of 1, 1.5, 2, 3 |
4 | Is aromatic |
5 | Is conjugated |
6 | Is in a ring |
Indices | Description |
|---|---|
\(0 - 3\) | Bond order as one-hot vector of 1, 1.5, 2, 3 |
4 | Is aromatic |
5 | Is conjugated |
6 | Is in a ring |