Over the past few days I’ve been developing some predictive models in R, for the solubility data being generated as part of the ONS Solubility Challenge. As I develop the models I put up a brief summary of the results on the wiki. In the end however, we’d like to use these models to predict [...]
Posts Tagged ‘web service’
Deploying Predictive Models
Posted in cheminformatics, tagged cdk, python, qsar, R, REST, rpy2, solubility, web service on January 14, 2009 | 1 Comment »
Update to the REST Descriptor Services
Posted in cheminformatics, software, tagged base64, descriptors, python, REST, web service on January 11, 2009 | 3 Comments »
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 that post, SMILES [...]
Playing with REST Descriptor Services
Posted in cheminformatics, software, tagged cdk, descriptor, google, javascript, REST, web service on January 7, 2009 | 4 Comments »
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 [...]
