用组合图表示立体化学

A. Dietz, C. Fiorio, M. Habib, C. Laurenço
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引用次数: 3

摘要

n维映射是为表示n维几何空间的细分拓扑而定义的组合模型,即将空间划分为i维单元(顶点、边、面、体等)的拓扑;0≤≤n) (P。Lienhardt,国界的。j .第一版。几何学。《应用》第4卷(1994年),第1期。3, 275 - 324;MR1296150 (95 h: 52029)]。它们为简单、统一和通用的计算机表示立体实体中原子的相对空间排列提供了基础。本文说明了使用二维图作为凸多面体和多边形立体实体的非几何计算机表示,从而涵盖了绝大多数立体化学原子构型,键构象等。
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Representation of stereochemistry using combinatorial maps
N-dimensional maps are combinatorial models defined for representing the topology of subdivisions of n-dimensional geometric spaces, i.e., the topology of partitions of the spaces into i-dimensional cells (vertices, edges, faces, volumes, etc.; 0≤i≤n) [P. Lienhardt, Internat. J. Comput. Geom. Appl. 4 (1994), no. 3, 275–324; MR1296150 (95h:52029)]. They provide the basis for a simple, uniform, and general computer representation of the relative spatial arrangement of atoms in stereogenic entities. This article illustrates the use of 2-dimensional maps as a non-geometric computer representation of convex polyhedral and polygonal stereogenic entities, thus covering the vast majority of stereochemical atomic configurations, bond conformations, etc.
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