title: Algorithm for naming molecular equivalence classes represented by labeled pseudographs.
abstract: The emergence of large chemical databases imposes a need for organizing the compounds in these databases. Mapping the chemical graph in particular, and a molecular equivalence class represented by a labeled pseudograph in general, to a unique number or string facilitates high-throughput browsing, grouping, and searching of the chemical database. Computing this number using a naming adaptation of the Morgan algorithm, we observed a large classification noise in which nonisomorphic graphs were mapped to the same number. Our extensions to that algorithm greatly reduced the classification noise.
authors.affiliation: Pharmacia Corporation, Kalamazoo, Michigan 49007, USA. yongjinxu@hotmail.com
authors.forename: Y
authors.initials: Y
authors.lastname: Xu
authors.forename: M
authors.initials: M
authors.lastname: Johnson