Hostname: page-component-74656f9884-g96k6 Total loading time: 0 Render date: 2026-11-10T06:28:07.545Z Has data issue: false hasContentIssue false
  • English
  • Français

An introduction of chemical structure coding in the X-ray Powder Diffraction File

Published online by Cambridge University Press:  10 January 2013

Wei Lianhu ,
Xiao Yunde ,
Zhang Jinbei  and
Lin ShaoFan
Wei Lianhu
Affiliation:
Central Laboratory, Nankai University, Tianjin, 300071, People's Republic of China
Xiao Yunde
Affiliation:
Central Laboratory, Nankai University, Tianjin, 300071, People's Republic of China
Zhang Jinbei
Affiliation:
Central Laboratory, Nankai University, Tianjin, 300071, People's Republic of China
Lin ShaoFan*
Affiliation:
Central Laboratory, Nankai University, Tianjin, 300071, People's Republic of China
*
a)Author to whom all correspondence should be addressed; electronic mail: linsf@centlab.nankai.edu.cn
Get access

Abstract

A special computer storage method for chemical structures is illustrated in this article. With an improved method of two-dimensional connection table and topology, we can fit almost all chemical structures and display them very conveniently. We have used this method in the PDF (X-Ray Powder Diffraction File) database, which contains many special structures.

Key words: database, computer application, chemical structure

Information

Type
Technical Articles
Information
Powder Diffraction , Volume 15 , Issue 1 , March 2000 , pp. 38 - 41
Copyright
Copyright © Cambridge University Press 2000

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

Brown, R. D. (1992). “A Hyperstructure Model for Chemical Structure Handling: Generation and Atom-by-atom Searching of Hyperstructures,” J. Chem. Inf. Comput. Sci. 32, 522–531.CrossRefGoogle Scholar
Dietz, A. (1995). “Yet Another Representation of Molecular Structure,” J. Chem. Inf. Comput. Sci. 35, 787–802.Google Scholar
Hendrickson, J. B., Grier, D. L., and TocZko, A. G. (1984). “Condensed Structure Identification and Ring Perception,” J. Chem. Inf. Comput. Sci. 24, 195–203.Google Scholar
Morgan, H. L. (1965). “The Generation of a Unique Machine Description for Chemical Structures—A Technique Developed at Chemical Abstracts Service,” J. Chem. Doc. 5, 107–113.CrossRefGoogle Scholar
Nakayama, T., and Fujiwara, Y. (1980). “BCT Representation of Chemical Structures,” J. Chem. Inf. Comput. Sci. 20, 23–28.Google Scholar
Polton, D. J. (1993). “A Nonunique Path Connectivity Matrix,” J. Chem. Inf. Comput. Sci. 33, 95–101.CrossRefGoogle Scholar
Spialter, L. (1963). “A New Computer-oriented Chemical Nomenclature,” J. Am. Chem. Soc. 85, 2012–2013.CrossRefGoogle Scholar
Strokov, I. (1995). “A Compact Code for Chemical Structure Storage and Retrieval,” J. Chem. Inf. Comput. Sci. 35, 939–944.Google Scholar
Wiswesser, W. J. (1954). A Line-formula Chemical Notation (Crowell, New York).Google Scholar
Xiao, Y. (1997). “A Method for Substructure Search by Atom-Centered Multilayer Code,” J. Chem. Inf. Comput. Sci. 37, 701–704.CrossRefGoogle Scholar