In 2010 Samuel Lampa and I started a pet project: collecting pKa data: he was working on RDF extension of MediaWiki and I like consuming RDF data. We started DrugMet. When you read this post, this MediaWiki installation may already be down, which is why I am migrating the data to Wikidata. Why?

Last week the huge, bi-annual ACS meeting took place (#ACSSanDiego), during which commonly new drug (leads) are disclosed.

Adding chemical compounds to Wikidata is not difficult. You can store the chemical formula (P274), (canonical) SMILES (P233), InChIKey (P235) (and InChI (P234), of course), as well various database identifiers (see what I wrote about that here ]). It also allows storing of the provenance, and has predicates for that too.

Source: Wikipedia. CC-BY-SA April this year I blogged about an important SPARQL query for many chemists: getting CAS registry numbers from Wikidata.

There are many fancy tools to edit ontologies. I like simple editors, like nano. And like any hacker, I can hack OWL ontologies in nano. The hacking implies OWL was never meant to be hacked on a simple text editor; I am not sure that is really true. Anyways, HTML5 and RDFa will do fine, and here is a brief write up. This post will not cover the basics of RDFa and does assume you already know how triples work. If not, read this RDFa primer first.

Gang Fu and Evan Bolton have blogged about it previously, but their PubChemRDF paper is out now (doi:10.1186/s13321-015-0084-4). It very likely defines the largest collection of RDF triples using the CHEMINF ontology and I congratulate the authors with a increasingly powerful PubChem database.

If you are a scientist you have heard about the ORCID identifier by now. If not, you have been focusing on groundbreaking research and isolated yourself from the rest of the world, just to make it perfect and get that Nobel prize next year.

I have promised my Twitter followers the SPARQL query you have all been waiting for. Sadly, you had to wait for it for more than two months. I’m sorry about that.

The Royal Society of Chemistry and Wikipedia just released an interesting press release:

I previously wrote about the JavaScript Object Notation (JSON) which has become a de facto standard for sharing data by web services. I personally still prefer something using the Resource Description Framework (RDF) because of its clear link to ontologies, but perhaps JSON-LD combines the best of both worlds.

Debugging is the process find removing a fault in your code (the etymology goes further back than the moth story, I learned today). Being able to debug is an essential programming skill, and being able to program flawlessly is not enough; the bug can be outside your own code.