Smarter SMARTS

Smarter SMARTS is a tool to help you learn to write better SMARTS patterns. Given a SMARTS pattern, it finds unique matches in a dataset, showing the most unusual matches first. For more details, see my blog posts "SMARTS for Dummies" (2018) and "Part II" (2023).

Smarter SMARTS was originally developed by me (i.e. Noel O'Boyle) while at NextMove Software. My thanks to Roger Sayle for allowing me to make it available. The original codebase was a Python webapp that used OEChem, the code for which is available on GitHub.

This implementation is a JavaScript webapp that uses cheminformatics toolkits that have been compiled to JavaScript. The code can be found here. My thanks to Chen Jiang (@partridgejiang) for help with indigo.js and openbabel.js (from cheminfo-to-web).

Depictions are courtesy of John Mayfield's public CDK Depict service. The dataset searched is a set of the 100K smallest molecules in ChEMBL (2018).