...
In some cases, SMARTS patterns may not be sufficient to represent a desired alert. ToxAlerts provides and extended syntax, which supports logical operations (conjunction and inversion), restrictions on molecular weight and on count of molecular fragments. In brief, a user can write expression like
| Info |
|---|
| MW > 100 AND [NX3](=O)=O > 2 |
to match molecules with molecular weight of more than 100 and containing more than two nitro groups.
...