Journal of Cheminformatics: I hope the Instructions to the Authors improve

Besides Nature Chemistry, another journal was launched last week (see here and here): the Journal of Cheminformatics. First of all, congratulations to Chris and David for their efforts! While the journal only published one research paper yet, it already found its place on Chemical blogspace. I have two things I want to blog about: data rich publishing, and starting the scientific communication.

4 minute read

Preferential positions of phophate counter ions

A long time ago (‘96 or so?), as a student with the no longer existing CAOS/CAMM (Google shows some traces, like this chapter describing the centre), I did a short internship with Hilbert Bruijn-Slot (I hope I remember his name correctly), where has asked me to look at data in the CSD, and in particular the prefered position of phosphate counter ions. It was a fun research, and almost made it into a paper, if we were not just beating by a few months by a group of Russians who just published the same.

1 minute read

Nature Chemistry improves publishing chemistry: a detailed analysis

Nature Chemistry just released the first issue with a few free papers, like Asymmetric total syntheses of (+)- and (-)-versicolamide B and biosynthetic implications by Miller et al. (DOI:10.1038/nchem.110).

4 minute read

NMRShiftDB enters rdf.openmolecules.net

This morning I finished setting up a RDF interface to the NMRShiftDB data (see nmr:234):

less than 1 minute read

Autogenerating CML bindings for XMPP services with XMLBeans

I blogged earlier about our efforts to create a better SOAP service architecture, based on XMPP:

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Bioclipse: a powerful Jmol application

While Bioclipse is much more, it could be an interesting alternative to the Jmol application. It offers:

less than 1 minute read

Open NMR data: raw curves and annotated peak lists

Games are known to trigger technical innovation. But recently it also triggered innovation on open chemical databases. Jean-Claude reported:

1 minute read