CHEMINFORMATICS GLOSSARY
Terms you can test, not just memorize
Short explanations for common cheminformatics terms, paired with small browser-local experiments.
Explore R/S stereochemistry and enantiomeric excess in the Soai reaction and chiral amplification, with a model you can adjust in your browser.
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SMILES
RepresentationsA compact text notation for a molecular graph.
SMILES is useful for storage, copying, and APIs. It is not a unique string: more than one valid SMILES can represent the same molecule.
Example
CCO is ethanol. Paste it into the structure tool below.
Use it with chematic
Copy this small JavaScript example, or load its inputs into the interactive tool below.
import init, { parse_smiles } from '@kent-tokyo/chematic';
await init();
const mol = parse_smiles('CCO');
try {
console.log(mol.canonical_smiles());
} finally {
mol.free();
}