Filter molecules using the REOS Tagger component

This workflow demonstrates how to use the REOS Tagger component.
This component flags input molecules according to the Rapid Elimination of Swill (REOS) filter rules, which are listed in the component description. The expected input is molecular data in SMILES, SDF, Mol or RDKit molecule format. In case a molecule violates one or more of the rules and structural alerts, the according flags will be returned in additional output columns. Please note that only the first matching structural alert from the first chosen rule set is returned. Furthermore please note that checking for structural alerts might take a while.

External resources

• Pat Walters' blog post about structural alerts
• Pat Walters' list of structural alerts used here
• ChEMBL's blog post listing sources to structural alerts