Oxford, August 2010: eCheminfo Predictive ADME & Toxicology 2010 Workshop

The first week of August I will attend the eCheminfo Predictive ADME & Toxicology Workshop (LinkedIn Event) for which I received a Bursary Award. It will be my first time in Oxford, and I am very much looking forward to it! 1 minute read

Cleaner CDK Code #2: String.contains() and logger messages

Second in the series (see #1), with two rather small tips. less than 1 minute read

RDF-powered QSAR wizard: SPARQL end points providing wizard content

As you know from my blog, one of the things I am working on is to push RDF functionality in Bioclipse, as I believe it to be the missing link between molecular chemometrics and literature, databases, and other non-numerical information sources. 1 minute read

Cleaner CDK Code #1: List<IAtom> and the for-each loop

In a desperate attempt to force me to write on my CDK code snippet book, I’m going to write some code tips to create clear code. Hopefully, this is useful for people writing patches and reviewers alike, too. 1 minute read

OOChemistry 0.1 released: call for participation

Konstantin released OOChemistry 0.1 and sent this email to the cdk-jchempaint mailing list (I added a few links and an extra newline): 1 minute read

CDK 1.3.3: the changes

The CDK 1.3.3 release does not contain overly many patches, but contains a few interesting ones: 4 minute read

RDF, Jena, Bioclipse, Eclipse, Zest #2: icons and an extension point

Jonathan worked this week on new features for the Bioclipse RDF editor (see these two earlier items). This version still does not edit, but only display using Zest. Jonathan created for me an extension point so that anyone can make the editor aware of domain objects, by simply registering the extension implementation along with the rdf:Class URI of the rdf:type of an object. This fixes the problem of having to hardcode dependencies of the RDF editor on all the domain code, as was the case earlier . 1 minute read