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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: [email protected]
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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

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

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