Computer Perception of NMR Symmetry |
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| Institution: | 1. Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India;2. Department of Mathematics, Loyola College, Chennai, India;3. School of Molecular Sciences, Arizona State University, Tempe, AZ 85287-1604, USA |
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| Abstract: | Computational techniques are outlined for the machine perception of NMR symmetry. The NMR symmetry is defined in terms of the permutations of the nuclei which preserve the NMR coupling network, also called the NMR graph. The automorphism group of the NMR graph is obtained using code developed in FORTRAN. The computer code is applied to several NMR coupling networks of rigid and nonrigid molecules. |
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