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 […]

Chemistry in Google Docs

I met with Jean-Claude Bradley yesterday and we had a pretty useful hack session, allowing him to easily incorporate chemical and cheminformatics functionality into a GoogleDocs spreadsheet. A common task that Jean-Claude wanted to automate was the calculation of milligrams (or milliliters) of a chemical required for a certain molarity.  So what we need for […]

Solubility Queries and the Google Visualization API

There was a FriendFeed dicussion on the use of RDF triples for representing the solubilty data generated by Jean-Claude and others as part of the ONS Solubility Challenge. Part of the discussion revolved around letting RDF novices easily perform queries of the data being collected.  Not knowing much about RDF, I took the raw data […]