December wrap up. X-mas holidays at last!

Wow, I just saw it has been 17 days since my last post already :( That’s a new record, I think! A lot has happened actually, but I have not had time to write up things. Actually, I have still have SWAT4LS coverage left to do :(

2 minute read

CDK 1.3.1: the changes

Two weeks ago, I released CDK 1.2.4. Anay reported fails with generating the JavaDoc from the packages, which I think I both fixed now; the uploaded 1.2.4.1 packages on SourceForge include these fixes.

9 minute read

SWAT4LS: wrapping up #1

It’s already been five days since the SWAT4LS meeting (matching blog), and finally got around to writing up my personal summary. I very much enjoyed the Blue Obelisk dinner on Thursday evening with Nico, Duncan, and Miguel (the CDK one).

2 minute read

SWAT4LS: "Linking Open Drug Data to Cheminformatics and Proteochemometrics"

Please find below the presentation I gave today at SWAT4LS :

less than 1 minute read

Linking two Virtuoso instances to one Apache server

Virtuoso comes with its own web front end, but I did not want to make that public. Additionally, I actually have two instances running, one for the GNU FDL licensed NMRShiftDB data, and one for the CC0 ChemPedia and Solubility data sets.

less than 1 minute read

ChemPedia RDF #1: the SPARQL end point

Well, you might spot a pattern here; yes, another chemical SPARQL end point (actually, it shares the end point with the Solubility data). This time around Rich’s ChemPedia. Taking advantage of the CC0-licensed downloads , I have created a small Groovy script (using this JSON library) to convert the ChemPedia JSON into Notation3:

1 minute read

Open Notebook Science Solubility: the SPARQL end point

The Open Notebook Science Solubility challenge is an project crowd sourcing solubility of organic compounds in non-aqueous solvents. I have been working on RDF-ing this data:

1 minute read