From: Reconstruction of lossless molecular representations from fingerprints
Representation | Components | MACCS | Avalon | HashAP | TT | AEs | ECFP4 |
---|---|---|---|---|---|---|---|
SMILES | \(T_c = 1.0\) | 34.7 | 65.6 | 83.1 | 85.2 | 83.5 | 93.1 |
String exact | 22.3 | 44.7 | 58.7 | 57.8 | 52.1 | 64.6 | |
Stereo | 8.2 | 14.9 | 19.2 | 19.2 | 18.0 | 21.2 | |
Non-canonical | 1.6 | 3.5 | 4.3 | 4.2 | 3.7 | 4.8 | |
Others | 2.6 | 2.6 | 0.8 | 4.0 | 9.6 | 2.5 | |
Invalid | 0.2 | 0.4 | 0.3 | 0.3 | 0.3 | 0.2 | |
\(\overline{T_{c}}\) | 81.9 | 90.5 | 95.5 | 96.3 | 96.7 | 98.1 | |
SELFIES | \(T_c = 1.0\) | 27.2 | 45.2 | 70.7 | 78.0 | 76.6 | 85.6 |
String exact | 17.7 | 31.3 | 50.9 | 54.0 | 49.1 | 60.5 | |
Stereo | 5.9 | 9.3 | 15.2 | 16.7 | 19.9 | 18.5 | |
Non-canonical | 1.5 | 2.8 | 4.0 | 4.1 | 3.6 | 4.7 | |
Others | 2.2 | 1.7 | 0.6 | 3.3 | 8.0 | 1.9 | |
Invalid | No invalid predictions | ||||||
\(\overline{T_{c}}\) | 77.8 | 81.5 | 90.7 | 93.9 | 94.4 | 95.1 |