SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules.¶
Weininger, D. (1988). SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. Journal of Chemical Information and Computer Sciences, 28(1), 31-36.
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Primes¶
- Canonical Form
- Without the canonical form, the underlying equivalence (graph isomorphism on labelled molecular graphs) would make deduplication and search prohibitively expensive, which is the prime's point that the absence of a canonical form is the complexity barrier.
This sourceDefines canonical SMILES, a unique per-molecule string enabling deduplication and substructure search.
- Without the canonical form, the underlying equivalence (graph isomorphism on labelled molecular graphs) would make deduplication and search prohibitively expensive, which is the prime's point that the absence of a canonical form is the complexity barrier.
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Registry ID ref:4d8539d9d137 · see in the full table