In case you haven’t heard, a new law is now in effect that requires all recipients of NIH funding to deposit copies of their peer-reviewed manuscripts into PubMed Central. There’s just one problem - if your work is published in an ACS journal, it’s the ACS - not you - who owns the right to copy, reformat, and redistribute the manuscript.

The previous article in this series described a simple and portable method for interfacing Ruby to the cInChI-1 binary. One disadvantage was noisy console output.

Although the InChI software itself is written in C, it can still be used via Ruby. Rino offers one implementation of a Ruby InChI interface that makes use of a C extension. This article describes a more concise and portable solution.

Despite many ingenious and energetic attempts, CAS Registry Numbers® remain chemistry’s only universal method for referencing chemical structures and substances. They’re so woven into the fabric of chemistry and trade that the US Patent and Trademark Office discusses them in the same context as Domain Names, Drivers License Numbers, ZIP Codes, and UPC Barcodes.

The PubChem team has quietly introduced a new feature - 3D coordinates for many of the small molecules in its compound collection. To my knowledge, these coordinates are only currently available via FTP.

Chempedia is a free online chemical encyclopedia; it’s also a work in progress, the contents of which are being written by numerous volunteers worldwide. A previous article described initial work toward connecting the people behind Chempedia’s content with the compound monographs they’re writing. This article will describe new features that take this idea much further.

NMR Prediction software can be a useful tool in spectral assignment and unknown identification. Until recently, the only available software consisted of rather expensive desktop-based packages. But a new Web service called nmrdb.org looks ready to change that. About nmrdb.org nmrdb.org is actually three services in one: NMR Resurrector; NMR Assigner; and NMR Predictor.

One of the difficulties in viewing 2D chemical structures is that molecules vary in size. In particular, larger molecules become difficult to read when confined to a small section of a screen. This article shows how this problem has been addressed in Chempedia using the 2D rendering capabilities of the ChemWriter package. As an example, consider Chempedia’s entry for Aluminon.

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The study of chemistry is an inherently social activity. From the papers we use and cite, to the conferences we attend, to the informal discussions we engage in daily, being a chemist means interacting with your fellow chemists. Yet strangely, most chemical information systems either totally ignore this central fact, or provide only the most meager of tools to harness it to its full potential.

Chemistry is a big field judged by any standard, including the proliferation of American Chemical Society (ACS) divisions. Each subdiscipline in chemistry is in turn so big, that once a chemist becomes ‘differentiated’ it’s easy to lose touch even with neighboring subdisciplines. It doesn’t have to be that way.