The folks at the EBI have been doing some great work on the CDK. A major effort is underway to revamp JChemPaint and part of this involves improving the rendering of 2D depictions. While not complete I rebuilt a version of the CDK 1.2.x branch with the latest rendering code from the jchempaint-primary branch and […]
Update to the REST Descriptor Services
The current version of the REST interface to the CDK descriptors allowed one to access descriptor values for a SMILES string by simply appending it to an URL, resulting in something like http://rguha.ath.cx/~rguha/cicc/rest/desc/descriptors/ org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor/c1ccccc1COCC This type of URL is pretty handy to construct by hand. However, as Pat Walters pointed out in the comments to […]
Playing with REST Descriptor Services
As part of my work at IU I have been implementing a number of cheminformatics web services. Initially these were SOAP, but I realized that REST interfaces make life much easier. (also see here) As a result, a number of these services have simple REST interfaces. One such service provides molecular descriptor calculations, using the […]
First Steps with Git
With all the stuff I’ve been hearing about Git I’ve been looking to play around with it. While I have been hosting my own Subversion repo on my office machine, the use of GitHub seemed like a good way to play with Git and also have a stable external repo. So right now the CDKDescUI […]
Quick Comments on an Analysis of Antithrombotics
Joerg has made a nice blog post on the use of Open Source software and data to analyse the occurence of antithrombotics. More specifically he was trying to answer the question Which XRay ligands are closest to the Fontaine et al. structure-activity relationship data for allowing structure-based drug design? Using Blue Obelisk tools and ChemSpider […]