SMARTSLOP — SMARTS Linter and Outcome Predictor
App created with the assistance of generative AI. Powered by the RDKit via RDKit.js.
engine: booting · rdkit: loading
Reaction overview
not evaluatedEnter reactants, expected products, and a SMARTS template, then click Evaluate reaction.
- Outcome sets
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- Best match
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- Best outcome
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- Reactant formula
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- Expected product formula
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- Generated product formula
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Product comparison
Expected products
Best generated outcome
Predicted outcomes
| # | Verdict | Products | Score |
|---|
FAQ
- Are you affiliated with the RDKit or RDKit.js projects?
- No. In fact, this app runs on some undocumented features within RDKit.js. So any mistakes or undesired behavior are likely my fault and not the fault of the RDKit or RDKit.js.
- What is SMARTS?
- SMARTS (SMILES ARbitrary Target Specification) is a language for describing molecular patterns. Think of it as regex for SMILES strings.
- What is a reaction SMARTS?
- A reaction template describing which atoms participate in a reaction and how bonds change. Atom-map numbers (e.g.
[C:1]) link reactant atoms to product atoms. - Why does my template produce no outcomes?
- Check that the SMARTS pattern matches the reactants you have entered. The validation panel on the left will highlight syntax errors. Atom-mapping mismatches are a common cause of empty results.
- What does the score mean?
- The score is a Tanimoto similarity between the Morgan fingerprints (ECFP4) of the best generated outcome and the expected products. A score of 1.0 is an exact match.
- Is my data sent anywhere?
- No. All computation runs locally in your browser via RDKit.js (WebAssembly). Nothing is transmitted to a server.
- Can the app remember my inputs?
- The app is completely ephemeral by design. Refreshing the tab will clear all your inputs. But I don't know enough about browsers to tell you whether something would be cached on your device.
- Can I use this for commercial purposes?
- Of course! The code is licensed under the Apache License 2.0. Just don't hold me or the RDKit/RDKit.js developers liable for any issues.
- What is your privacy policy?
- I do not collect any personal data. I don't even use any cookies (I come from a long line of diabetics. A cookie is the last thing I need haha).
- Where is the source code?
- The source code is available on GitHub.
- I found a bug / I have a feature request. How can I get in touch?
- Feel free to open an issue. This is just a small hobby project, so I can't promise I'll get around to it, but I'll try.