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1. AN EMPIRICAL STUDY OF THE UNIVERSAL CHEMICAL KEY ALGORITHM FOR ASSIGNING UNIQUE KEYS TO CHEMICAL COMPOUNDS.

Author

GROSSMAN, ROBERT, KASTURI, PAVAN, HAMELBERG, DONALD, and LIU, BING

Subjects
*ALGORITHMS, *CHEMICALS, *MOLECULAR structure, *STRUCTURAL bioinformatics, *BIOINFORMATICS, *COMPUTATIONAL biology
Abstract

In this paper, we introduce an algorithm that assigns an essentially unique key called the Universal Chemical Key (UCK) to molecular structures. The molecular structures are represented as labeled graphs whose nodes abstract atoms and whose edges abstract bonds. The algorithm was tested on 236,917 compounds obtained from the National Cancer Institute (NCI) database of chemical compounds. On this database, the UCK algorithm assigned unique keys for chemicals with distinct molecular structures. [ABSTRACT FROM AUTHOR]

Published
2004
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