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:

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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

CDK 1.2.4: the authors

The CDK 1.2.4 changelog I posted earlier was directly created from git output. Git has many features which makes such thing simple. Here’s a list of authors of the 1.2.4 change set:

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CDK 1.2.4: the changes

Here is the changelog of CDK 1.2.4 which I am about to upload to SourceForge:

6 minute read

BlueObelisk StackExchange (.com)

Oh no, not another communication channel?! We already have Google Wave! (BTW, I have quite some new invites…)

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