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Enumeration of Isomers and Diamutamers
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| Organization: | Wolfram Research, Inc. |
| Organization: | Institute for Organic Chemistry |
| Department: | Technical University Graz |
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2012-04-12
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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.
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Isomers, Enantiomers, Diastomers, Diastereoisomers, Achiral, Chemistry, Molecule, Polya, Polynomial, Groups, Group Theory, Combinatoric
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| JChemInfModel2000.pdf (227 KB) - PDF Document | | Isomers.zip (187.8 KB) - ZIP archive |
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