SketchEl 1.56 posted

2013-01-12
2016-02-19
  • Dr. Alex M. Clark

    Version 1.56 of SketchEl adds in MDL MOL reading/writing extensions that preserve hydrogen counts and zero-order bonds. The writing algorithm uses a charge separation algorithm for improving interoperability with legacy software that understands only the obsolete core feature set of the format.

    For more information, see:

      "Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen Counting"
      Alex M. Clark, Journal of Chemical Information and Modeling, vol. 51, pp. 3149-3157 (2011)
      http://pubs.acs.org/doi/abs/10.1021/ci200488k

     

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