Development of an open-source software for isomer enumeration

HIGHLIGHTS

• who: Salomu00e9 R. Rieder from the The code is freely available on GitHub at https://u200b github.u200bcom/u200bcsms-u200bethz/u200bCombiu200bFF. The version of the code at the time of writing is available at https://u200b github.u200bcom/u200bcsms-u200bethz/u200bCombiu200bFF/u200breleau200bses/u200btag/u200bv1.0-u200b beta. The algorithm used in enu for the enumeration of constitutional isomers is largely inspired from the PhD thesis of R. Grund at the University of Bayreuth in , [9], which is also the approach underlying the structure generator MOLGEN [1, , ]. The enumeration of stereoisomers based on the automorphism group of the . . .
  

   

  

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