Unverified50% confidenceFactExact time
SMILES (Simplified Molecular-Input Line-Entry System) is a text format that represents molecular structures as linear strings, generating sequences of atoms and bonds via depth-first traversal of the molecular graph.
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50%
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Long-term
Relevance
10/30/2026
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UnverifiedAmong molecular representation methods, SMILES strings are compact and can be directly fed to language models, but they are not unique and are insensitive to subtle structural changes; molecular fingerprints (such as ECFP/Morgan fingerprints) are suited to similarity search and traditional machine learning but lose topological details; graph neural networks treat atoms as nodes and chemical bonds as edges and are the current mainstream approach for molecular property prediction and generation.67% similarUnverifiedThe same molecule can have multiple valid SMILES representations (i.e., non-canonicality), and the string cannot directly encode three-dimensional spatial information.60% similar
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