Earlier this week an important cheminformatics paper appeared in the Journal of Cheminformatics. It is about the Open Molecule Generator (see below for the paper). This was one important piece of functionality still missing from Open Source cheminformatics. This works uses the Chemistry Development Kit, and was written by Julio Peironcely.

The Analytical Biosciences' group of Prof. Hankemeier (and many others, including also Theo Reijmers) and funded by the Netherlands Metabolomics Centre has been using the CDK for metabolomics for a while now, with Miguel Rojas-Chertó as other principle user (and of course CDK developer!).
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This week I visited the EBI for a set of meetings, among which a CDK hackathon (results will follow later), a Blue Obelisk (doi:10.1186/1758-2946-3-37) pub meetup, and discussions about bioassays. The latter involved a Open PHACTS (doi:10.1016/j.drudis.2012.05.016) specific meeting where we talked about assay data and about such in ChEMBL and ChEMBL-RDF, and me attending a EU-OPENSCREEN meeting on invitation from Janna Hastings.

This Monday the Dutch #kennisdebat was trending on twitter. It was a really nicely done debate 100% on twitter, where the future of science in The Netherlands was discussed, around a number of themes and discussion points. Despite the upcoming elections, only few Dutch politicians participated, and most just focused on more or less money for Science.
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This blog deals with chemblaics in the broader sense. Chemblaics (pronounced chem-bla-ics) is the science that uses computers to solve problems in chemistry, biochemistry and related fields. The big difference between chemblaics and areas such as chem(o)?informatics, chemometrics, computational chemistry, etc, is that chemblaics only uses open source software, open data, and open standards, making experimental results reproducible and validatable. And this is a big difference!
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