title: An easily fixed error in the Nyburg algorithm for discovering the best fit between molecules.
abstract: The extremely popular Nyburg algorithm for discovering the best fit between two molecules or fragments has an error that can give a false best fit under some circumstances. This error is described, and a simple fix is provided. The original Nyburg program (BMFIT) is compared to Sippl's program of 1991.
authors: Department of Chemistry, University of Arizona, Tucson 85721.
authors: D P
authors: DP
authors: Dolata
authors: J
authors: J
authors: Arnold
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D015394:Molecular Structure; D012984:Software