Over at elnblog.com, Simon Coles raises some intriguing questions about the future of “ELN” (Electronic Laboratory Notebook) software. In particular, he questions the utility of the term “ELN” itself.
Over the past few months, I’ve been watching efforts around an open platform for toxicity prediction called OpenTox. From the about page: The OpenTox mailing list has been pretty active in the last few days discussing the topic of the plaform’s RESTful interface and how best to represent its data exchange format.
Over the last several months I’ve received a number of requests for free ChemWriter domain licenses. If you’ve looked at ChemWriter and like what you see, but can’t manage the price tag - this is your chance. Until October 7, my company is running a contest with the prize being one ChemWriter domain license. This license entitles the winner to the full version of ChemWriter, with no expiration and access to all updates.
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Over at Zusammen, the survey of free chemistry databases and Web services continues.
Stephen Koch asks a relevant question with some intriguing possibilities over on the CHMINF-L list: Reverse Auctions, in which sellers compete for the business of buyers, have been used for some time outside of chemistry. But to my knowledge, no service exists in which multiple specialty chemical suppliers compete in real-time to fulfill orders placed by individual chemists. There may be reasons no such service exists.
PubSubHubbub is a “simple, open, server-to-server web-hook-based pubsub (publish/subscribe) protocol as an extension to Atom (and RSS).” Although the presentation below isn’t the most lucid, PubSubHubbub and other work in this area such as XMPP can be thought of as adaptations of the well-known Observer Pattern to a network. Ein Fehler ist aufgetreten.
As promised, here are answers to yesterday’s stereochemistry puzzler: Take-home lesson: not only does an algorithm need to account for overall molecular symmetry, but it also needs to take into account the chemical feasibility of the stereoisomers it generates (e.g., #53-56). Credit: Razinger et al.
Stereoisomer generation by computer is a hard problem. How hard?
The ability to identify and generate of all possible stereoisomers from a graph molecular representation is useful in many areas of cheminformatics. My own interest in this subject comes from ongoing work to create a robust chemical substance registration system as part of the Chemcaster platform. The idea is that users may submit a molecule bearing unspecified stereocenters and the system needs to decide what action to take in response.
