Algorithm for computer perception of topological symmetry

✍ Scribed by Chang-Yu Hu; Lu Xu

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 569 KB
• Volume: 295
• Category: Article
• ISSN: 0003-2670
• DOI: 10.1016/0003-2670(94)80342-0

✦ Synopsis

For the exhaustive and irredundant generation of candidate structures in ESESOC (Expert System for the Elucidation of the Structures of Organic Compounds), a new algorithm for computer perception of topological equivalence classes of the nodes (non-hydrogen atoms) in molecular graphs or partial structures was developed. Two new matrices, node matrix (N) and bond matrix (B), are devised. A new graph invariant, the weight of the node, is suggested for characterizing the symmetry.