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 […]
Extending the REST PCA Service
I recently described a REST based service for performing PCA-based visualization of chemical spaces. By visiting a URL of the form http://rguha.ath.cx/~rguha/cicc/rest/chemspace/default/ c1ccccc1,c1ccccc1CC,c1ccccc1CCC,C(=O)C(=O),CC(=O)O one would get a HTML, plain text or JSON page containing the first two principal components for the molecules specified. With this data one can generate a simple 2D plot of the […]
Getting a CAS Number from a PubChem CID
A few days back, Hari on FriendFeed had asked how one could get a a CAS number from a PubChem compound ID (CID). The reverse, that is finding a CID for a given CAS number is generally quite easy as shown by Rich here and here. Since I was trying to get some writing done, […]