Computer Perception of Molecular Symmetry

نویسنده

  • Krishnan Balasubramanian
چکیده

A computer code and algorithm are developed for the computer perception of molecular symmetry. The code generates and uses the Euclidian distance matrices of molecular structures to generate the permutationinversion group of the molecule. The permutation-inversion group is constructed as the automorphism group of the Euclidian distance matrix. Applications to several molecular structures and fullerenes such as the Cm buckminsterfullerene and c28 and C24 fullerenes are considered.

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عنوان ژورنال:
  • Journal of Chemical Information and Computer Sciences

دوره 35  شماره 

صفحات  -

تاریخ انتشار 1995