Novel Canonical Coding Method for Representation of Three-Dimensional Structures

Journal of Chemical Information and Computer Sciences

Volumn 40, Issue 3, 2000, Pages 622-630

  Satoh, Hiroko ^a,b   Koshino, Hiroyuki ^a   Funatsu, Kimito ^c   Nakata, Tadashi ^a  

^a RIKEN   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000010226     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990147d     Document Type: Article

References (14)

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10. (a) Herndon, W. C.; Leonard, J. E. Canonical Numbering, Stereochemical Descriptors, and Unique Linear Notations for Polyhedral Clusters. Inorg. Chem. 1983, 22, 554-157.
11. (b) Akutsu, T. A New Method of Computer Representation of Stereochemistry. Transforming a Stereochemical Structure into a Graph. J. Chem. Inf. Comput. Sci. 1991, 31, 414-417.
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14. Modified 12 CAST codes are used for our NMR chemical shift prediction system that will be reported elsewhere. The wide range of 40° is given to each of the codes of tw, si, te for a staggered conformation and to each of those of ze, fo, ei for an eclipsed conformation to weight two of the major and important conformations. To the rest of the codes, i.e., on, th, fi, se, ni, and el. the narrow range of 20° is given.