Version 2.0

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Release date: 28 March 2014

Major new features/extensions

  • compute 'activity cliff'-feature that calculates the mean pairwise SALI value based on a user selected endpoint-property (see here)
  • compute 'distance to compound'-feature according to feature values and (dis)-similarity measure used for 3D-embedding (see here)
  • compute 'equal 3D-positions'-feature to help identifying features that are mapped to the same 3D position
  • compound filter concept: compounds can be temporarily removed from the view (see here)
  • features are now summarized for groups of compounds (and can be sorted according to specificity of feature values) (see here)
  • complete compound list and single compound selection now available when clustering is enabled
  • feature-list for compounds/clusters/datasets can configured (en-/disable sorting, filter list)

Minor new features/extensions

  • add smarts viewer dialog (see here)
  • descriptors are now reorderd in wizard step 3 (included/pc/structural) with subgroups for structural features (mining/smarts-lists)
  • configuration to draw unselected compounds translucent/invisible improved (see here)
  • improve rendering of small 2d compound images
  • option to export/remove/filter unselected compounds
  • improve 3d building (do not use openbabel for mixtures, for csv-files build 3d based on input-simles/inchi directly)
  • show mean instead of median values for clusters/selections of compounds
  • improved coloring of feature values for clusters/selections of compounds
  • improved random embedder
  • extend command line options (e.g. pc-descriptors for mixtures)
  • cached files are now stored in .ches-mapper/cache
  • enable copy to clipboard for selecting in table with ctrl+c

Fixes

  • fix short-keys should be working always
  • fix sorting of clusters when features are selected
  • fix bug when equal dataset from two different locations is loaded
  • fix domain computation of nominal features