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Building Chempedia: Start Simple, Then Iterate
via Depth-First by (author unknown) on May 12, 2008
Shared by mndoci Feedback required. Go do it.As a medium for building software, the Web offers unparalleled adaptability. With nothing to download or install, users of Web applications automatically see the newest version - always. This may sound like a small thing, and technically it is. But it dramatically increases the effectiveness with which software can be created. The previous article in...
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Free Web-Based Proton NMR Prediction and Assignment with NMRDB
via Depth-First by (author unknown) on May 20, 2008
Shared by mndoci OOh .. this looks niceNMR 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.orgnmrdb.org is actually three services in one: NMR Resurrector; NMR Assigner; and NMR...
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Building Chempedia: Social Networking Applied to Chemistry
via Depth-First by (author unknown) on May 20, 2008
Shared by mndoci This is where the web begins to get REALLY usefulChempedia 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...
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Simple CAS Number Lookup (and More) with Chempedia
via Depth-First by (author unknown) on May 27, 2008
Shared by mndoci CAS numbers as tagging. I still like the idea of unique identifiersDespite 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...
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A Simple and Portable Ruby Interface to InChI
via Depth-First by (author unknown) on May 28, 2008
Shared by mndoci Rich on Rino: Ruby and InCHIAlthough 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.The CodeThe following code will accept a String encoding a molfile and return either its InChI, or an empty String if no...
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