Referans Bilgileri
SMILES. 2. Algorithm for generation of unique SMILES notation
Weininger,D., Weininger,A., Weininger,J.L.
Journal of Chemical Information and Computer Sciences
Cilt: 29, Sayı: 2, 97-101, 1989
The chemical notation language SMILES is designed for the conversion of an arbitrarily chosen description of a chemical structure to one unique notation. This is accomplished in a two-stage algorithm, CANGEN. The first stage involves CANonicalization of structure, whereby the molecule is treated as a graph with nodes (atoms) and edges (bonds). Each atom is canonically ordered and labeled. In the second stage, starting with the lowest labeled atom, a molecular graph is CENerated, which is the unique SMILES structure.
Anahtar Kelimeler: programming languages, data structure, SMILES, CANGEN, molecules, graphs, information systems
American Chemical Society
DOI: 10.1021/ci00062a008
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Referanslar
| No | Tür | Yazarlar | Başlık | Tarih | |
|---|---|---|---|---|---|
| 1. | David Weininger | SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules | 1988 |