Category Archives: Uncategorized

#jiscopenbib Very simply: Scholarship (Research, innovation, planning, university business, etc.) is being crippled by the lack of Open Bibliography That’s a strong statement. (And bibliography is not the only area where lack of Openness is crippling). But I’ll defend it … Continue reading →

#jiscopenbib #jiscxyz #quixotechem The last week has been hectic and really exiciting. I get the feeling that the last 10-20 years of my life are starting to bear fruit. In particular I now believe the World Wide Molecular Matrix will … Continue reading →

#jiscopenbib #quixotechem This post is about identifier and indexing systems – we shall need these for Lensfield and Quixote. The hierarchical system seems to come naturally to most humans. I’m not a physiologist, neuroscientist or psychologist but it seems natural … Continue reading →

This post introduces the command line and the file system which are the bedrock of the Lensfield system we have built to support scientific computing . Neal Stephenson has a marvellous essay/book http://en.wikipedia.org/wiki/In_the_Beginning…_Was_the_Command_Line . It’s primarily a discussion on proprietary … Continue reading →

  #quixotechem   I’m delighted to see that a major computational chemistry program (NWChem) has been released under a fully F/OSS Open Source software licence. There are many programs (“codes”) in compchem but few of them are F/OSS. The norm … Continue reading →

  [I have moved machines and as a result overwrote an earlier post. Here it is again] The meaning and use of words and ideas is critical to the development of the semantic web. Frequently I find the writings of … Continue reading →

#quixotechem #wwmm #jiscxyz Last week we agreed that a small, very agile, group of co-believers would put together a system for collecting, converting, validating, and publishing Open Data for computational chemistry, decribed by the codeword “Quixote”. This is not a … Continue reading →

#quixotechem #jiscyxz One of the major questions that arose at the ZCAM meeting on Computational Chemistry and databases (http://wwmm.ch.cam.ac.uk/blogs/murrayrust/?p=2619) was the publication of data. In some subjects such as crystallography (and increasingly synthetic chemistry), the publication of a manuscript requires … Continue reading →

I’ve just got back from a wonderful meeting in Zaragoza on “Databases for Quantum Chemistry” (http://neptuno.unizar.es/events/qcdatabases2010/program.html ). [Don’t switch off, most of the points here are generally to scientific repositories and Open Knowledge] Quantum Chemistry addresses how we can model … Continue reading →

I’m currently at a meeting on Computational Chemistry where we are looking at how to store, search and disseminate our results. http://neptuno.unizar.es/events/qcdatabases2010/program.html The problem is a very general one: A community creates results and wants to make the raw results … Continue reading →