Version 1.9

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Release date: 17 August 2013

  • New features
    • Distance measure used by R cluster algorithms can be changed manually from Euclidean (default) to e.g. Tanimoto distance
    • Embedding quality is added as new compound feature (indicating which compounds have a high 3D embedding stress, documented here: 3D_Embedding#Embedding_stress_-_local)
    • Color gradient can be adjusted manually (default is blue for low values and red for high values)
    • Log highlighting (and color gradient) can be adjusted for each single feature (not only of for all features)
    • dataset/cluster/compound info at top right has now tooltips (for small screens)
  • Fixes
    • OpenBabel is now working again with Java7 on Windows
    • Removed rare error when deleting multiple compounds
  • Minor changes
    • Sphere-highlighting is disabled automatically when switching style to Dots
    • MCS computation and 3D-Alignment is cached for later restarts with CheS-Mapper
    • CDK-PC-computation checks for large outliers
    • 3D structure with OpenBabel is computed directly from smiles if (smi file is input, instead of using CDK-generated SD-file)