Simple algorithms for determining the molecular symmetry

Simple and efficient algorithms are presented for detecting the full set of molecular symmetry operations (rotation and reflection), for identifying t he respective symmetry elements, and for assigning the molecular point grou ps. All molecular symmetry point groups are available. The algorithms can b e easily generalized for any three-dimensional structure that can be define d by a set of vertexes V(nu(i)), edges (pairs of connected vertexes) E(nu(i )nu(j)), and the Cartesian coordinates of the vertexes.