BlueDesc

Molecular Descriptor Calculator
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  • License:
  • GPL
  • Publisher Name:
  • Georg Hinselmann
  • File Size:
  • 18.1 MB

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BlueDesc Description

A key step in classical quantitative structure-activity/property relationship (QSAR/QSPR) modeling is the encoding of a chemical compound into a vector of numerical descriptors. Although most of the available chemoinformatic software packages provide routines for the calculation of descriptors they are not easy to use in most cases. This simple command-line tool converts an MDL SD file into ARFF and LIBSVM format for machine learning and data mining purposes using CDK and JOELib2. Since it is completely written in the Java programming language, there should be no problems in deploying BlueDesc across a variety of platforms.


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