Further Bioclipse QSAR functionality development

July 26, 2007

(This article was first published on chem-bla-ics, and kindly contributed to R-bloggers)

I had some time to work some more on the QSAR functionality in Bioclipse. There is still much to do, but it is getting there. The calculation of a QSAR descriptor data matrix

This screenshot shows that multi-resource selection is now working, and that the calculation is now a Job. The resulting matrix looks like:

Things that remain to be done:

  • work on a SDF resource
  • a graph view for the matrix
  • R functionality for the matrices
  • JOELib support

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