About...
This is a weekend project by Jimmy and Denis, built to help visualize SMARTS reactions across multiple molecules simultaneously. The goal is to do for SMARTS what regex101.com does for regular expressions, making it easier to explore matches and understand how SMARTS patterns work. We hope you find it useful. This is still a work in progress.
Have feature requests, found a bug, or ran into an issue? Please open an issue or even better, submit a pull request. https://github.com/charnley/smarts101.
FAQ
- Why does the highlight look weird? We use a SVG hack with PaperJS to highlight molecules, because it scales well with multiple highlights and colors.
- Do you store the SMILES and SMARTS? No. This is a static website, so there is no storage. Ony thing kept in the cookie is the preference for dark-mode. But if you are working for a company, you should anyway set up an instance locally.
- Am I allowed to copy and setup a local instance in my company? Yes, it is recommended if you are working with IP. Don't paste your internal SMILES into any website.
Smarter SMARTS
Smarter SMARTS is a tool that helps you write accurate SMARTS patterns by showing the distinct molecules your pattern actually matches, filtered for unique atom environments in the 100K smallest ChEMBL molecules and stopping with 200 results. Developed by Noel O'Boyle as described in SMARTS for dummies.
To reproduce the dataset being used, go to ChEMBL and download `.csv` file of the small molecules. Strip salts (split multi-SMILES and select largest), drop invalid molecules, drop duplicate SMILES, drop one-atom molecules, sort by number of atoms and select first 100K.