ODDescriptors Molecular descriptor calculator built in Java
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calculate molecule descriptor Molecular descriptor

ODDescriptors Description

ODDescriptors is a Java-based instrument that is easy-to-use and can be accessed from the Command Line Interface. 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.

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