Over the last few months I’ve been writing about REST services that I’ve made available. While useful they’ve been a hassle to maintain. The main reason is that many of the Python services (such as the depiction and descriptor services) are actually front-ends to SOAP services written in Java using the CDK. Thus, I have […]
Substructure Matching, REST style
I’ve been putting up a number of REST services for a variety of cheminformatics tasks. One that was missing was substructure searching. In many scenarios it’s useful to be able to check whether a target molecule contains a query substructure or not. This can now be done by visiting URL’s of the form 1http://rguha.ath.cx/~rguha/cicc/rest/substruct/TARGET/QUERY where […]
Papers About Systems You Can’t Use or Buy
Browsing the latest articles in JCIM, I came across one by Sander et al that discussed the design of a drug discovery informatics system employed at Actelion. The main claim to fame of the work appears to be the fact that it was built from scratch and so is vendor independent. While somewhat interesting, one […]