CDK Descriptors
26 02 10 - Filed in: Cheminformatics
CDKdesc is a tool for calculating molecular descriptors.
A nightly listing of the descriptors available is kept here.
- Automatically detects descriptor classes defined in the CDK QSAR descriptor dictionary
- Groups of descriptors and individual descriptors can be selected for evaluation
- Input can be SDF or SMI formats
- Output can be a variety of delimited text formats, annotated SDF or ARFF
- Can evaluate fingerprints (hashed, MACCS, EState)
A nightly listing of the descriptors available is kept here.
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