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 […]
Live ONS Solubility Queries
In a previous post, I described a simple web form to query and visualize the solubility data being generated as part of the ONS Challenge. The previous approach required me to manually download the data and load it into a Postgres database. While trivial from a coding point of view, it’s a pain since I […]
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 […]