Algorithm for Finding Similar Shapes in Large Molecular Structures Libraries
Ray Hagstrom, Young, Richard · OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) · 1994
The SHAPES software consists of methods and algorithms for representing and rapidly comparing molecular shapes. Molecular shapes algorithms are a class of algorithm derived and applied for recognizing when two three-dimensional shapes share common features. They proceed from the notion that the shapes to be compared are regions in three-dimensional space. The algorithms allow recognition of when localized subregions from two or more different shapes could never be superimposed by any rigid-body motion. Rigid-body motions are arbitrary combinations of translations and rotations.