A unique computer representation for molecular structures |
| |
| Authors: | Craig A Shelley Morton E Munk Roger V Roman |
| |
| Institution: | Department of Chemistry, Arizona State University, Tempe, ArizonaU.S.A.;Department of Mathematics, Arizona State University, Tempe, Arizona 85281 U.S.A. |
| |
| Abstract: | Converting a non-unique connection table to a unique (canonical) name can be accomplished by assigning unique sequence numbers on the basis of topological (constitutional) properties. An algorithm is reported which performs this task by perceiving the topological symmetry of the molecule. A convention for assigning a single name to topologically unique structures which vary only in the position of π-electrons (resonance forms) is also presented. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
