✦ LIBER ✦

Linear notations and molecular graph similarity

✍ Scribed by William C. Herndon; Steven H. Bertz

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 713 KB
Volume: 8
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540080413

No coin nor oath required. For personal study only.

✦ Synopsis

l b o simple linear notation systems are suggested to encode molecular structure including stereochemical elements. Both systems give rise to a unique numbering of the molecular graph, and thus also lead to a unique linear notation. Both linear notation systems are extremely compact and require only standard chemical symbols. A string comparison technique is developed to aeasure the similarity of two molecular linear notations. This procedure allows one to define a molecular similarity index with values that range from zero to unity, the zero value characterizing complete dissimilarity and the value of unity denoting identity. The notation and similarity index procedures are applied to several small molecular structures.

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