I know it’s common practice to cite impact factors to three decimal places, but really, if you’re near the bottom of the heap does that extra digit really matter?

A recent thread on Reddit Chemistry put into black-and-white something I’ve wondered about for awhile now. The discussion topic was Chempedia Lab, and one of the commenters threw this into the mix: And a bit later in the thread… I can see how somebody looking in from the outside might consider statements like this very hard to believe. After all, scientist are professional question-askers, aren’t they?

By way of In the Pipeline, I ran across Rob Carlson’s description of a garage screening lab in Silicon Valley: Don’t get me wrong. This is cool - very cool. The problem is that this approach doesn’t scale and never will. The year is 1975. The place: Cupertino, California. We’re in a garage where a much younger Steve Wozniak has filled the place with surplus mainframe computer equipment he got for free from a friend.

Timo Boehme of OntoChem GmbH has recently reported a significant issue in the most recent InChI implementation (v2.02). Given two molfiles, both of which encode the same structure but use different atom numberings, two different InChIs are produced.

A little over three months since the launch of Chempedia Lab, I have some bad news: it’s failing. For the unfamiliar, Chempedia Lab is a question and answer site dedicated to experimental chemistry. The value proposition is simple: ask your toughest question and get a peer-reviewed answer quickly. At least that’s the idea. There’s a lot of not-so-secret sauce behind the technology platform, but you can read about that elsewhere.

The LinkedIn Electronic Laboratory Notebook Forum continues to be a good place to hang out for info and perspectives from those in the know. Paraphrasing a recent exchange: Q: When does a LIMS become an ELN? A: When it costs more than a million dollars.

The previous article in this series described a simple way to set up your own PubChem mirror. By using some simple Unix command line tools, I showed one way to maintain a fully up-to-date snapshot of PubChem. But how do you continue to maintain a dataset based on PubChem days, weeks, and months after you import the initial snapshot? The PubChem dataset will be simply too large to process every time you refresh your snapshot.

Have you created, maintained, upgraded, or used a chemical structure representation scheme lately? Few things in cheminformatics are more more central or ubiquitous. Some examples: file formats and line notations in-memory data models human-readable graphics output performance-optimized data structures I’m organizing a symposium at the Boston ACS Meeting in August 2010 on the subject of recent advances in chemical structure representation.

Ein Fehler ist aufgetreten. Sieh dir dieses Video auf www.youtube.com an oder aktiviere JavaScript, falls es in deinem Browser deaktiviert sein sollte. Google Living Stories is a great example of figuring out what the Web allows that no other medium does, and then exploiting that difference to its fullest.

I wonder - what factors exactly are driving this change? I’m not talking about widely discussed topics such as convenience or the generation gap, but less widely-discussed factors such as mashability and cheap access to tools enabling personal and small group use of ever larger quantities of data.

An older article I did on Wiswesser Line Notation (WLN) seems to have interested a few people over the years. For the unfamiliar, WLN was a line notation system that at one point was the way to name organic compounds. Among its most remarkable attributes was how easy it was to learn - supporters claimed that high school graduates with minimal chemistry knowledge could be taught WLN in a matter of days.