Version 1.10

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Release date: 09 September 2013

Major new features/extensions

  • Show feature values (median+-stdev) of selected cluster in a table (on the right side of the 3d viewer, similar compound feature values).
  • Compound/Cluster feature values are sorted: important features are at the top (see Working_with_the_3D_Viewer#Sorting_of_feature_values)
  • Improved the performance of the default 3D-embedding (WEKA PCA, by enabling the centering option by default)
  • The OpenBabel fingerprints (FP3,FP4,MACCS) can now be matched with CDK as well (added as SMARTS.csv files)
  • Added a cluster table (similar to compound and feature table) that makes it easier to compare the different clusters according to their properties (File -> Dataset properties -> Cluster/Compound/Feature table)

Minor new features/extensions

  • Feature values in the lists are now colored (like the compounds when the features are selected).
  • Structural fragment feature values are now displayed as match/no-match (instead of as 1/0)
  • SMARTS files can have a third column, indicating the min-number of matches
  • The feature for manual clustering can be selected in the wizard
  • A distance measure warning is given, when different distance measures are used for clustering and embedding
  • Assigned feature types (nominal/numeric) of 'in the dataset included', but not selected features are stored for later runs of ches-mapper

Fixes

  • OpenBabel 3d builder can be aborted
  • CDK 3d builder shows progress
  • Fix SDF export from command line