- Nick Day is finishing writing up his thesis, part of which has been the compilation of CrystalEye to provide material for his thesis. I’ll blog about some of this but the headline messages are (a) that CrystalEye is a research tool (b) without the Open Data on publishers’ sites and COD we couldn’t have done the work (c) the fundamental architecture of CML has allowed Nick and Joe Townsend to develop high-throughput computational chemical crystallography – we have done over 20,000 calculations.
- Jim Downing has put in considerable work to create a subset of CrystalEye for Chemspider who now wish use to review their site:“The Unilever School at Cambridge, via Nick Day’s work, has generated CrystalEye and, after many conversations, we were provided the data source and have it on ChemSpider now. We are awaiting constructive feedback from Nick and Peter Murray-Rust regarding our implementation of their data on our site.” I have stressed several times that Nick is writing his thesis and has no time to review commercial sites – however I will do so sometime in the next few posts
- SimBioSys, and others have blogged about the availability of data from the CCDC (post). This raises some extremely serious points about the closing of data meant to be public.
- As part of our ongoing collaboration with the IUCr – International Union of Crystallography we have a summer student working on authoring tools and we are very grateful for this (CrystalEye was catalysed by an IUCr-sponsored student – the original project was highly overambitious, but Nick was able to build on it for his own work. We also have two other students sponsored by the department to build and populate a Departmental Crystallographic Repository – again more on that later.
Update and emphasis on publishing and Crystallography
I have been off air for a week part of which is because we have been concentrating on crystallography. The next few posts will cover various aspects of this subject – but there are many which are general enough that readers interested in Open Access, repositories, etc will hopefully find something useful. There are at least the following themes.