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Table 1 Structure of the Edit Vector

From: Hard-threshold neural network-based prediction of organic synthetic outcomes

Atom0Crippen logP contribution
1Crippen MR contribution
2TPSA contribution
3Labute ASA contribution
4Estate index
5Gasteiger partial charge
6Gasteiger H partial charge
7–17atomic number (1-hot)
18–23number of neighbors (1-hot)
24–28number of hydrogens (1-hot)
29formal charge
30is in ring
31is aromatic
Bond0is single bond
1is aromatic bond
2is double bond
3is triple bond