Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1021/ci990322q
Title (Primary) Simple algorithms for determining the molecular symmetry
Author Ivanov, J.; Schüürmann, G.
Journal Journal of Chemical Information and Computer Sciences
Year 1999
Department OEC; COE
Volume 39
Issue 4
Page From 728
Page To 737
Language englisch
Abstract Simple and efficient algorithms are presented for detecting the full set of molecular symmetry operations (rotation and reflection), for identifying the respective symmetry elements, and for assigning the molecular point groups. All molecular symmetry point groups are available. The algorithms can be easily generalized for any three-dimensional structure that can be defined by a set of vertexes Vi), edges (pairs of connected vertexes) Eiνj), and the Cartesian coordinates of the vertexes.
Persistent UFZ Identifier
Ivanov, J., Schüürmann, G. (1999):
Simple algorithms for determining the molecular symmetry
J. Chem. Inf. Comp. Sci. 39 (4), 728 - 737