My laptop is getting old (almost 12 months now), and is starting to see the first symptoms of age. Probably just dust piling up, but I have been experiencing CPU overheating. A week or too I found a nice one-liner to keep an eye on the CPU temperature, but a kernel upgrade to 3.1 broke that.
7

Every now and then I people who show interested on working on the CDK. I reply to them what is involved, and I rarely here back from them. I know this is common for most open source projects (see also Community development), and for the CDK this is likely caused the cumbersome process of getting a full development environment set up. Over the next months, I will make an effort to extend my Groovy Cheminformatics book to include detail after detail on how to do this.
1

Another online meeting announcement (previously on Open Data and LarKC). BTW, DAWG is short for Data Analysis Working Group:

Omics data analysis for Toxicology

Tuesday November 15th 2011, 15:00 CEST, 6:00 PDT

(organized by ToxBank & SEURAT-1 DAWG)

Storing in the ToxBank data warehouse and sharing it among SEURAT-1 is not the only goal of a omics data integration effort. Combing omics data sets available from the data warehouse will provide knowledge not visible from a single data set.

Some two months ago we decided to go back to the Netherlands, after having lived for more than three years here in Sweden. We have had a great time in our three houses, but feel a need to settle down, closer to family.

A week later I was contacted by Chris Evelo contacted me for a position to work on Open PHACTS. Chris and I only met for the first time in March, when I visited the group when I had a conference in Maastricht.

CDK 1.4.5 just got uploaded to SourceForge, about a month after the 1.4.4, though mere minutes after the 1.4.4 release notes. CDK 1.4.5 is the fifth bug fix release of the 1.4 series and brings another few bug fixes.

CDK 1.4.5 just got uploaded to SourceForge, and when I looked up the link to the notes for 1.4.4 I noted I had not released those notes yet. So, here are those first.

CDK 1.4.4 is the fourth bug fix release of the 1.4 series and brings another few bug fixes. The changes include new cobalt atom types, a fix to ensure that all molecular descriptors are properly recognized by the build system, and a fix for the Log4J-based LoggingTool, to properly handle nulls.

The Oscar4 paper (CC-BY, just like the screenshots of the paper below) was out already some days now, but the formatting has finished:

I spotted a rogue 'http://' in the code example b) in Appendix B:

I'll see what I can do about that, but the API might evolve a bit anyway.
Text
Text
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!
About Me
About Me
Popular Posts
Popular Posts
Pageviews past week
Pageviews past week
1831
Blog Archive
Blog Archive
Labels
Labels
Loading
Dynamic Views theme. Powered by Blogger. Report Abuse.