molsym.pgdetect.flowchart
Functions
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Find the point group of a molecule. Bases on the algorithm developed by: Beruski, Otávio; Vidal, Luciano N. Algorithms for computer detection of symmetry elements in molecular systems, J. Comp. Chem, 2013 doi:10.1002/jcc.23493 Returns a primary and secondary axis in order to define an orienation of the molecule with resepct to the symmetry elements generated later. |