July 29, 2011
I have released the final version of the CDK-Taverna 2.0 plug-in yesterday. The plug-in supports Taverna in the latest version 2.3 and the CDK in version 1.3.12. I thank everyone contributing to this project and the developers of such great software libraries and applications like Taverna, the CDK, Weka, IText, JFreeChart and many many more.
The URL for the Taverna plug-in manager is http://www.ts-concepts.de/cdk-taverna2/plugin/.
For further questions, feel free to contact me at firstname.lastname@example.org.
February 15, 2011
I am very proud to announce the release of the CDK-Taverna 2.0 plugin for the Taverna workbench V 2.2.1 . To find out more about the project just visit the wiki page:
January 18, 2010
Egon was so kind to blog about his experience about installing CDK-Taverna.
Here is the link: Egon’s Blog
January 17, 2010
I am happy to announce the release of CDK-Taverna version 0.5.1.1.
This release is usable with the Taverna version 184.108.40.206 and you can install it from within the Taverna Plug-in Manager. There you have to add the following plug-in site http://cdk-taverna.de/plugin/, as explained in this installation howto.
September 7, 2008
To estimate the time needed to calculate molecular descriptors for many molecule (more than 200000) I created a workflow which measured the time needed to calculate each molecular descriptor. This workflow can be found here.
The time needed to calculate different molecular descriptors for 1000 molecules:
September 6, 2008
During some work on natrual products I analysed a proprietary database with over 180000 molecules with the help of cdk-taverna. The aim of the work will be a diversity analysis of natural products. Therefore I have to calculate some molecular descriptors from the cdk. But before I could calculate the descriptors I have to check whether the cdk could handle these molecules or not. Therefore I develope workflow to test how the cdk performs with natural products, especially how many wrong or missing atom types will be detected within this public database.
Therefore I developed the following workflow:
This workflow can be found here on myExperiment.org
For the proprietary database of natural products which contains over 180000 molecules the cdk had only problems with 1350 molecules. Which is less than 0.8 % of the molecules. These molecules has 1854 wrong or failing atom types.
The large number of wrong nitrogens is mainly caused by five bonded nitrogens for which the cdk currently has no atom type defined.
August 29, 2008
I have just installed the myexperiment.org plug-in for Taverna and I am really excited about its possibility.
You can view, search, download and run all the workflows which are published within myexperiment. That’s really cool.
Here a screenshot:
August 29, 2008
www.myexperiment.org is an open platform which allows users to share their workflows.
Today I started to upload workflows to that platform.
In the next couple of weeks I will upload many more. So if you need examples check out the cdk-taverna group at myexperiment.org
The first workflow I have uploaded loads molecules using an iterative file reader from a MDL SD-file. Each molecule gets stored within a Postgres SQL database which uses the Pgchem::Tigress extension.
Here is an screenshot of the first workflow:
August 28, 2008
Egon found a publication some time ago which mentioned the CDK-Taverna plug-in.
see Egon’s post: here
This is the paper:
Peter Li, Tom Oinn, Stian Soiland, Douglas B. Kell, Automated manipulation of systems biology models using libSBML within Taverna workflows, Bioinformatics 2008 24(2):287-289, doi: 10.1093/bioinformatics/btm578
August 28, 2008
I am happy to announce the release of CDK-Taverna version 0.5.1. This is more or less a bug fix release but it includes also some new worker.
The mayor work on the last couple of weeks was related to the ART2A algorithm. There I removed some bugs and added some worker which allows a better analysis of the results.
There are also two new worker which uses the Weka library. They allow a simple KMeans and an EM clustering. The “old” other Weka worker will be removed or replaced for the next release because they are no longer maintainable.
JChempaint was also removed for this release. That’s because the current cdk version from trunk does not support JCP anymore. (It will be rewritten.)
This release is usable with the Taveran version 220.127.116.11 and you can install it from within the Taverna Plug-in Manager. There you have to add the following plug-in site http://cdk-taverna.de/plugin/
The documentation for this release will follow.