Version 1.8

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Release date: 16 July 2013

  • Fixes
    • Detect aromaticity for non-kekulized SMILES (thanks to Prof. Paola Gramatica for reporting the issue)
    • Fix rare error when computing embedding quality
    • Fix rare error when selecting features
  • Minor changes
    • Extend command line options (compute 3D, configure cluster algorithm)
    • Adding properties from SMI-file as internal property (SMILES and Name/ID if available)
    • Update libraries to CDK Version 1.4.18 and Commons Math 3.2
    • Extend manual clustering (to accept Integer values for disjoint cluster assignment)