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Conference Papers Year : 2000

Representation of Stereochemistry using Combinatorial Maps

Abstract

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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Dates and versions

lirmm-01168505 , version 1 (26-06-2015)

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  • HAL Id : lirmm-01168505 , version 1

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Christophe Fiorio, Michel Habib, Andreas Dietz. Representation of Stereochemistry using Combinatorial Maps. DIMACS Workshop, Mar 1998, Rutgers University, New Brunswick, NJ, Canada. pp.117-128. ⟨lirmm-01168505⟩
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