Table 2 Validation of canonicalization model
From: Transformer-CNN: Swiss knife for QSAR modeling and interpretation
Strings | All | Correctly canonicalized |
|---|---|---|
All | 500,000 | 418,233 (83.6%) |
Stereo (with @) | 77,472 | 28,821 (37.2%) |
Cis/trans (with / or \) | 54,727 | 40,483 (73.9%) |