An easily fixed error in the Nyburg algorithm for discovering the best fit between molecules.
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.
Dolata
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Department of Chemistry, University of Arizona, Tucson 85721.
Arnold
J
J
D000465:Algorithms; D003196:Computer Graphics; D015394:Molecular Structure; D012984:Software