An empirical study of the universal chemical key algorithm for assigning unique keys to chemical compounds.
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.
Laboratory for Advanced Computing, University of Illinois at Chicago, Chicago, IL 60607, USA. grossman@lac.uic.edu
Robert
R
Grossman
Pavan
P
Kasturi
Donald
D
Hamelberg
Bing
B
Liu
D000465:Algorithms; D002621:Chemistry / Q000379:methods*; D016208:Databases, Factual; D016247:Information Storage and Retrieval / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D009930:Organic Chemicals / Q000145:classification*; D009626:Terminology as Topic
D009930:Organic Chemicals