Sunday, December 04, 2005

OpenBabel 2.0 release

For the programmers on the UsefulChem project, this should be a really useful resource. Open Babel 2.0 just got released. It is an extremely comprehensive chemical data conversion tool that has both command line and a GUI interface. And it is all free open source.

As a reminder, what we would like to be able to do is have agents automatically complete information for molecules dumped in our molecule blog. I am asking our other volunteers to manually complete these until we get the automation worked out. The most useful piece of information is probably the commercial availability and price but we also want the other identifiers like the CAS#, InChI, SMILES, etc. so that they will get indexed and found by other researchers. I don't think OpenBabel can generate gifs but ChemSketch can be used for that.

It would be nice if an RSS reader could be used to detect new conversions to be performed as new molecules are dropped in the blog, probably usually as SMILES. Does anyone have an insight into doing that easily? Anyone with CMLRSS experience interested?

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