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.
Type de document :
Communication dans un congrès
Pierre Hansen; Patrick Fowler; Maolin Zheng. DIMACS Workshop, Mar 1998, Rutgers University, New Brunswick, NJ, Canada. 51, pp.117-128, 2000, DIMACS Series in Discrete Mathematics and Theoretical Computer Science. 〈http://www.ams.org/mathscinet/search/publdoc.html?pg1=MR&s1=1762928〉
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https://hal-lirmm.ccsd.cnrs.fr/lirmm-01168505
Contributeur : Christophe Fiorio <>
Soumis le : vendredi 26 juin 2015 - 08:28:47
Dernière modification le : jeudi 11 janvier 2018 - 06:26:18

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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. Pierre Hansen; Patrick Fowler; Maolin Zheng. DIMACS Workshop, Mar 1998, Rutgers University, New Brunswick, NJ, Canada. 51, pp.117-128, 2000, DIMACS Series in Discrete Mathematics and Theoretical Computer Science. 〈http://www.ams.org/mathscinet/search/publdoc.html?pg1=MR&s1=1762928〉. 〈lirmm-01168505〉

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