Jekyll2026-06-15T12:00:19+00:00https://chem-bla-ics.linkedchemistry.info/feed/by_tag/joelib.xmlchem-bla-icsChemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.Egon WillighagenFurther Bioclipse QSAR functionality development2007-07-26T00:00:00+00:002007-07-26T00:00:00+00:00https://chem-bla-ics.linkedchemistry.info/2007/07/26/further-bioclipse-qsar-functionalityI 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
]]>Egon WillighagenBlueObelisk components in Japanese2006-08-03T00:00:00+00:002006-08-03T00:00:00+00:00https://chem-bla-ics.linkedchemistry.info/2006/08/03/blueobelisk-components-in-japaneseTechnorati is nice in several ways, one being the feature to set up a watchlist. I have set watches on chemoinformatics, Jmol, Bioclipse and a few more. This allows me see the latest blog items on these topics. Often, the point to Asian blogs, mostly Chinese and Japanese, which I mostly find hard to read. Funny characters with Jmol somewhere in the sentence :)

Yesterday, I found this way a rather interesting Japanese blog, called ケムインフォマティクスに虚空投げ, which I still can’t read, but which has a lot of small code fragments. (Can someone please translate the title for me??) The last 10-ish items discuss fingerprints calculation with the CDK and JOELib, some SMARTS work with JOELib, and some discussion on neural network tools.

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