CDK Descriptor Calculator

Evaluate CDK molecular descriptors easily.
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  • Rating:
  • License:
  • GPL
  • Publisher Name:
  • Rajarshi Guha
  • File Size:
  • 4.3 MB

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CDK Descriptor Calculator Description

CDK Descriptor Calculator is a utility that allows you to evaluate CDK molecular descriptors. By default, all descriptors will be evaluated though it is easy to select individual descriptors or groups of descriptors. CDK Descriptor Calculator was created in Java. Main features: 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)


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