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Representation of Stereochemistry using Combinatorial Maps

Christophe Fiorio 1 Michel Habib 2 Andreas Dietz 2
1 ICAR - Image & Interaction
LIRMM - Laboratoire d'Informatique de Robotique et de Microélectronique de Montpellier
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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https://hal-lirmm.ccsd.cnrs.fr/lirmm-01168505
Contributor : Christophe Fiorio <>
Submitted on : Friday, June 26, 2015 - 8:28:47 AM
Last modification on : Thursday, May 24, 2018 - 3:59:23 PM

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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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