The CDK/Metabolomics/Chemometrics Unconference results

As announced earlier, Miguel, Velitchka, Christoph and I held a small CDK/Metabolomics/Chemometrics unconference. We started late, and did not have an evening program, resulting in not overly much results. However, we did do molecular chemometrics.

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Legal Advice Needed: the NIH restricting access to our CC-licensed research results

In reply to Peter’s news that the NIH’s PubMed Central (PMC) does not allow machine retrieval of content, I was wondering about this section in the CC license of much of the PMC content, such as our paper on userscripts (section 4a of the CC-BY 2.0):

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T plus 51 hours: a short photo impression

I normally do not do these kinds of blog items, but, in reply to Christoph’s blog, here’s an overview of the ceremony (see also T-26 and T+18):

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T plus 18 hours: dr and preparing for the afterparty, umm ^w^w^w, CDK/Metabolomics/Chemometrics unconference

I am doctor now; I shall now be addressed as weledelzeergeleerde Egon; translating to something like quite-noble-very-knowledgeable, hahahaha. I’ll put up a few photo’s of the ceremony, which is actually quite formal at the Radboud University, later.

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T minus 26 hours: defending open source chemoinformatics (and more)

In about 26 hours from now, I will be defending my PhD thesis. Follow that link to read the summary; I was thinking if publishing my introduction and discussion (the rest has been published in peer-reviewed journals) on Nature Precedings; would that be a good idea? Otherwise, I’ll post it in my blog. If you just happen to want to attend the public defense, it’s here:

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CDK Module dependencies #2

A bit over 2 years ago I published a UML diagram showing the dependencies between CDK modules. Since then I lot of new modules have been defined, added or factored out from the extra module (click to zoom):

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Be in my Advisory Board #3: JChemPaint widgets?

As promised, I am working on JChemPaint. I have progressed in cleaning up the CDK trunk/ repository by removing traces of the old JChemPaint applet and application. And, importantly, removed the GeometryTools class that took rendering coordinates. The history here is that the original GeometryTools was renamed to GeometryToolsInternalCoordinates, but is now available as GeometryTools again. I still have to merge Niels’ additions with it, though. And, I have set up a new JChemPaint trunk/ where I have moved Niels’ demo editor.

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