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It is a good idea to avoid extending an existing format. If additional information needs to be stored, many formats provide a means to store it separately so that software that does not support the extension will still be able to read and process the core information....
Maintainers of Linux distributions do an amazing job packaging applications for users, so that "apt/dnf install openbabel"  makes software packages available for use within seconds. The only downside may be that the version of the software may be older...
A few days ago I posted the following poll question on Twitter:How many Hs are on the N in the molecule described by this SMILES string? N(C)(C)(C)CI provided four possible answers:ZeroOneDependsCan't say as no such moleculePlease take a moment to choose your...

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In an earlier post, I showed the accesses in the first month for the Blue Obelisk and Open Babel papers from late last year. I should have stopped there. Instead I decided to see how the recent Avogadro paper compared (Update 15/09/12: thanks to Geoff for filling...
I've already mentioned using Open Babel for depicting with SVG. That's a handy way to view a large set of molecules; you can zoom in and out and so forth. Let's look at some more of the features, as I've just been adding them to PNG depiction from SVG. Let's...
The Blue Obelisk group was established at the Spring ACS Meeting in 2005. Following on from the presentation/poster I gave at PMR's Symposium in January, I put together an overview of the activities of the group over the past 5 years with help from Rajarshi...

Latest posts linking here

In January of last year I was invited to attend the Semantic Physical Science Workshop in Cambridge, England. That was a great meeting where I met like-minded scientists and developers working on adding semantic structure to data in the physical sciences. Peter...
I’ve been doing a little work to update iBabel, I’ve updated all the tools developed by Silicos-it to use the new names and options.The SVG support in Openbabel has undergone significant improvements due to the brilliant efforts of Noel O’Boyle...
I guess reader of my blog already heard about it via other channels (e.g. via Noel's blog post), but our second Blue Obelisk paper is out. In the past five-ish years since Peter instantiated this initiative, it has created a solid set of shoulder on which to...