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Van Almsick, M.
Dolhaine, H., Henkel KGaA, Henkelstraße 67, D-40191 Düsseldorf, Germany
Hönig, H., Institute for Organic Chemistry, Graz University of Technology, Stremayrgasse 16, A-8010 Graz, Austria
We introduce the MATHEMATICA®[1] package Isomers .m[2], which is the implementation of an efficient isomer and diamutamer enumeration algortihm[3] based on Pòlyas theorem[4]. The computer algebra package enables the user to generate and to classify point groups describing the symmetry of a compound. Isomers .m can enumerate the diamutamers with one or more types of achiral ligands of specified, unspecified, and partially specified multiplicity. The handling of the software is demonstrated with an example calculation.
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Isomer- and diamutamer-enumeration with MATHEMATICA®
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Van Almsick, M.
Dolhaine, H., Henkel KGaA, Henkelstraße 67, D-40191 Düsseldorf, Germany
Hönig, H., Institute for Organic Chemistry, Graz University of Technology, Stremayrgasse 16, A-8010 Graz, Austria
Isomer- and diamutamer-enumeration with MATHEMATICA®
We introduce the MATHEMATICA®[1] package Isomers .m[2], which is the implementation of an efficient isomer and diamutamer enumeration algortihm[3] based on Pòlyas theorem[4]. The computer algebra package enables the user to generate and to classify point groups describing the symmetry of a compound. Isomers .m can enumerate the diamutamers with one or more types of achiral ligands of specified, unspecified, and partially specified multiplicity. The handling of the software is demonstrated with an example calculation.
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