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Topology-based stereochemistry representation
Journal article   Open access   Peer reviewed

Topology-based stereochemistry representation

Andreas Dietz, Christophe Fiorio, Michel Habib and Claude Lorenço
Comptes rendus de l’Académie des sciences. Série IIc, Chimie, Vol.1(II), pp.95-100
1998

Abstract

Structure representation Combinatorial map Stereochemistry Computer chemistry
We propose to use combinarorial maps as a non-geometric computer representation of convex polyhedral and polygonal stereogenic entities. 'This model is simple, uniform, and general. It allows to represent any relative spatial arrangement of atoms (stereogenic entities, molecular shapes, etc.).
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