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338 Database entries



CDK_Descriptor_Calculator_GUI


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OS: Java

License: Freeware





Features

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)
6. See here for a summary overview of the available descriptors and their names. Note that since the list is generated from the nightly build, there may be some listed that are ot available in the current GUI

http://www.rguha.net/code/java/cdkdesc.html



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