Macs in Chemistry

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CDK Descriptors

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)

A nightly listing of the descriptors available is kept

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