Using the model deployment and prediction service, I put up the two linear regression models I had built so far (described in more detail here) While REST is nice, a simple web page that allows you to paste a set of SMILES and get back predictions is handy. So I whipped together a simple interface [...]
Posts Tagged ‘ons’
ONS Solubility Predictions
Posted in software, tagged ons, prediction, qsar, REST, solubility on January 14, 2009 | Leave a Comment »
Live ONS Solubility Queries
Posted in chemistry, software, visualization, tagged google, ons, query, solubility, visualization on November 6, 2008 | Leave a Comment »
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
Posted in software, visualization, tagged google, ons, solubility on November 6, 2008 | 1 Comment »
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 [...]
