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Microformats in chemistry...
Peter blogged some days ago about microformats and how they could be used in chemistry. Being late and a bit absent minded, I added a short comment that Chemical blogspace supports microformats for chemistry, and that chemistry is harvested from that, and actually semantically distributed again using CMLRSS.
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Preparing a Chemoinformatics workshop
After handing in a new draft of my PhD manuscript with my co-promotors last friday, and a week before we leave for Sweden, it is time to start finishing up the material for my one hour workshop on chemoinformatics in general and QSAR/QSPR in particular for the Bioclipse Workshop.
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Cb comments for InChI's
About a year ago Pedro wrote a Greasemonkey script to add comments from PostGenomic.com to table of contents of scientific journals. Noel extended it with support for Chemical blogspace (see also this earlier item). Now, the later website is maintained by me, and I extended the aggregator software with molecule support, for example to show hot molecules on the frontpage (at some point my patches will be backported into mainstream. Euan, why not invite me to London HQ in, say, June?).
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Bioclipse now allows QSAR descriptor selection
In preparation for the Embrace Workshop for Bioclipse in May, I am working on the QSAR functionality of Bioclipse. A nice extension point got set up some time ago, called DescriptorProvider, and implemented by plugins to allow calculation of one or more descriptors for the selected molecules. Now, the functionality for the resulting matrix has been around for some time too.
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CDK 1.0: a milestone after 7 year of development
Last night, I released CDK 1.0 as the previous release candidate did not show up new major problems. It is far from a perfect release (see these still TODO’s and Nightly, run by Rajarshi), but the core is pretty solid.
