Overview of cheminformatics toolkits

Yesterday, Andrew Dalke gave me a sneak preview of his EuroQSAR poster entitled "Python for Computational Chemistry". I see that it's now available on the web at his blog and I recommend you check it out.

It has an excellent diagram showing the history of various cheminformatics toolkits and how they relate to each other. I'm particularly pleased with the diagram as it includes some recent work of mine (Pybel and now Cinfony).

Andrew works on implementing cheminformatics systems in pharmaceutical companies and is a Python advocate. In his poster, he answers multiple "How do I do _____ in Python?" questions. If you want to support the use of Python in cheminformatics as well as let other students/coworkers see what toolkits are available, it's a really good poster to print out and stick up somewhere.

Oh yeah, in other news this month, Noel O'Blog is now being broadcasted from a secret location in University College Cork although I'll be back and forth to the CCDC on a regular basis.

Ubiquity - it's everywhere!

So I disappear for a month and when I come back everyone has dropped Greasemonkey like a hot potato (mmmmm...potatoes) and adopted Ubiquity (watch the video on that page to get an idea of what it's about). So here are a couple of Ubiquity scripts of mine which translate from DOI to ACS or RSC formatted reference.

If you install the Ubiquity extension for Firefox (use the link above), select a DOI on any page, hit the magic key (CTRL + SPACE for windows), and type one of "doi2acs", "doi2ACS", "doi2rsc" or "doi2RSC", you can get the ACS or RSC formatted reference with or without the title. This could be useful when putting together the references for a paper or so.

Comments welcome as these are my first scripts...