Blue Obelisk Award – Geoff Hutchison of OpenBabel

A major problem in chemistry is that there is a plethora of file formats and it continues to get worse. Each manufacturer thinks they are the centre of the world and everyone else will use their approach. So they make up some ad hoc format and the number of different file types multiplies. Synactic, semantic and ontological incompatibility are rife. One speaker from the pharma industry at ACS opined that this was a fact of life we had to put up with.
We don’t – and that is what the BO is about. In some sunny future we shall use XML/CML-based files in which modern tools can store and convert ontological information. But for now we have to convert between different types. This process is necessarily lossy and would normally require n(n-1)/2 programs for n file types.
Babel (sic) provided an early solution – it would read molecules in format A and spit ot B or C or whatever as requested. But it was limited. Under Geoff’s leadership it has become transformed to the de facto standard (Openbabel) which can process at least 50 file types.
The architecture has been totally overhauled – it has a core off which modules can be hing for each file type. In this way it can be much more easily extended and there are volunteers who do some of this. Readers who have not written tools will not appreciate the dedication required. And this is done in Geoff’s marginal time – his day job is materials research.
As before the object is neither blue nor an obelisk. Again we hope Raja will post a picture to me. It could be Gimped…

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2 Responses to Blue Obelisk Award – Geoff Hutchison of OpenBabel

  1. Egon says:

    Bob, Christoph, Geoff, cheers!
    Peter, have you added a wiki page for this?

  2. Pingback: Blue Obelisk at the ACS Fall Meeting ‘06 » geoff hutchison: blog

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