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 |