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.

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Laboratory information management systems are complex entities that evolve over time. Change takes many forms, including the support of new kinds of devices (e.g., mobile devices), new applications that make use of the underlying data, changes in data models, and additional services that need to be integrated.

Anyone trying to develop a commercially viable electronic laboratory notebook system needs to address the single biggest usability issue facing this approach: hardware. Mobile devices are not only getting cheaper and more powerful, but they are practically begging for laboratory notebook-like applications to be built specifically for them.

Language-specific client libraries are essential ingredients of any Web service. Although it is possible to code directly to an HTTP interface, few things flatten a learning curve more than working at a higher level in a language you know well. Over at the Metamolecular Products Blog, two clients for Chemcaster have been announced - one written in PHP and the other written in Ruby.

RESTful Web services offer significant advantages in solving today’s laboratory information management problems. By exposing narrow functionality using a uniform interface, complex laboratory information management systems can be built up from fundamental RESTful components.

Because the tracking of samples plays such a central role in many laboratory activities, it’s important that a chemical tracking system work well with a variety of other software. Although there are many ways to achieve interoperability in laboratory information management systems, the REST Web architectural style is one of the most promising. Yet to my knowledge it remains unused.

In this oldie but goodie Luis Von Ahn describes how to get humans to solve problems that computers don’t solve well. Plenty to think about in the context of scientific computing.

Chemical tracking plays a central role in many laboratories today. From enabling remote collaboration via sample management to helping control stockroom costs, the high degree to which chemical tracking intersects with a number of other important lab activities is unmistakable.

Chemical and biological laboratories produce information in a large number of forms and for a variety of purposes. This diversity often works against the adoption of one-size-fits-all solutions, and can significantly increase the costs of creating custom systems. One approach to this problem focuses on creating interoperable components that can be reused in a variety of contexts.