Macs in Chemistry

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CDK Descriptor Update

The CDK descriptor GUI has had a couple of updates.

  • Version 1.0.1
    • The GUI now supports drag 'n drop so that dragging a file onto the UI (say on the descriptor list or the tabs) will automatically fill in the input file text field with the file name
    • The program now has a command line batch mode. This is slightly limited in that it only allows one to calculate groups of descriptors (all or topological or geometric etc) rather than specifying individual descriptor classes. In addition, output is currently fixed to tab delimited. Run the program as:
  • java -jar CDKDescUI.jar -h
    • Version 0.99
    • All "Browse" buttons let th OS X user specify the file name
  • Version 0.98
    • Synced with the latest CDK master
    • Updated "Save Selection" file chooser dialog to allow the user to specify the file name by hand

CDKdesc is a tool for calculating molecular descriptors.

  1. Automatically detects descriptor classes defined in the CDK QSAR descriptor dictionary
  2. Groups of descriptors and individual descriptors can be selected for evaluation
  3. Input can be SDF or SMI formats
  4. Output can be a variety of delimited text formats, annotated SDF or ARFF
  5. Can evaluate fingerprints (hashed, MACCS, EState)
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