The previous article in this series discussed the untapped potential of JavaScript for building rich, chemistry-oriented Web applications. This article will describe the design of WebSpex, a spectrum viewer designed for the Web and written entirely in JavaScript. Warning: Potential Vaporware Ahead WebSpex can’t yet be download or deployed, and it may never be finished.
Regular readers of this blog know that one of its recurring themes is the convergence of Web technologies and chemical information. Although several articles describe how Ruby and Java can be applied to cheminformatics, one language has never been featured: JavaScript. JavaScript is both the default language of the Web client, and a language of growing importance elsewhere.
Portable computing platforms like the iPhone may hold a great deal of untapped potential in science. The last five years have witnessed a sharp increase in their graphics and computational capabilities, with the iPhone setting off a new drive for ever more feature-rich and usable devices. In many lab settings, laptop computers are simply too cumbersome to be practical. A handheld device makes much more sense in these situations.
As covered by Reuters and many other wire services, ArtusLabs and Boston University’s CMLD have teamed up to extend InChI’s stereochemistry support: With the increasing use of molecules containing axial chirality , planar chirality and other forms of non-tetrahedral stereogenicity in chemistry, the move by ArtusLabs and CMLD could be significant.
If publications are the front porch of science, dissertations and theses are its basement. Virtually every bit of information that makes its way into a scientific paper can also be found in some form in a thesis or dissertation. But theses and dissertations also hold vast quantities of information that never made it into a publication: the experiment that failed for no identifiable reason;
[Video Scrubbed] This must be a hoax, but on the other hand…
Open Babel 2.2.0 has been released. This version introduces a variety of new features and improvements. It also includes the Ruby Open Babel interface that allows scripting through the popular Ruby language; Ruby Open Babel can be installed both quickly and easily. Further details are available from the release notes. Future articles will highlight some of the new Open Babel features using Ruby.
Chempedia is a free online chemical encyclopedia similar in concept to the Merck Index, but radically different in implementation. One key difference: the Merck Index is compiled by a small number of paid professionals while Chempedia is compiled by thousands of unpaid volunteers. Although this distinction raises a host of intriguing questions, one of the most basic revolves around what can be said about these volunteers in the aggregate.
ChemWriter 1.3.1 can now be downloaded. This version resolves an EditorApplet issue in which molfiles containing two or more atoms with exactly the same 2D coordinates were not displayed properly. Details are available on the Metamolecular Company Blog. ChemWriter is the 2D chemical structure editor designed for Web applications.
In a move likely to up the ante in the emerging Open Source Drug Discovery movement, GlaxoSmithKline have announced the donation of genomic profiling data for over 300 cancer cell lines to the National Cancer Institute’s cancer Bioinformatics Grid (caBIG). According to NCI’s FAQ, caBIG is “an open-source, open-access information network enabling cancer researchers to share tools, data, applications, and technologies according to agreed-upon
