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Enumeration of Isomers and Diamutamers
Authors

Markus van Almsick
Organization: Technische Universiteit Eindhoven
Department: Department of Biomedical Engineering
URL: http://www.wolfram.com/services/training/almsick.html
Hans Dolhaine
Helmut Honig
Organization: Institute for Organic Chemistry
Department: Technical University Graz
Revision date

2012-04-12
Description

This contribution contains a scientific article and a Mathematica package with numeric as well as symbolic algorithms for the enumeration of substitutional isomers with an unlimited number of different achiral substituents. We consider three different scenarios: first, the enumeration of diamutamers with a given set of ligand types and ligand multiplicity, second, the enumeration of diamutamer libraries with a given ligand assortment pattern, and, third, the enumerations of libraries with diamutamers exhibiting a limited number of ligands.
Subject

*Science > Chemistry
Keywords

Isomers, Enantiomers, Diastomers, Diastereoisomers, Achiral, Chemistry, Molecule, Polya, Polynomial, Groups, Group Theory, Combinatoric
Downloads

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JChemInfModel2000.pdf (227 KB) - PDF Document
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Isomers.zip (187.8 KB) - ZIP archive