Table 1 Structure of the Edit Vector
From: Hard-threshold neural network-based prediction of organic synthetic outcomes
| Object | Index | Feature |
|---|---|---|
| Atom | 0 | Crippen logP contribution |
| 1 | Crippen MR contribution | |
| 2 | TPSA contribution | |
| 3 | Labute ASA contribution | |
| 4 | Estate index | |
| 5 | Gasteiger partial charge | |
| 6 | Gasteiger H partial charge | |
| 7–17 | atomic number (1-hot) | |
| 18–23 | number of neighbors (1-hot) | |
| 24–28 | number of hydrogens (1-hot) | |
| 29 | formal charge | |
| 30 | is in ring | |
| 31 | is aromatic | |
| Bond | 0 | is single bond |
| 1 | is aromatic bond | |
| 2 | is double bond | |
| 3 | is triple bond |