CDK-Taverna 2.0 Final version released

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 isĀ  http://www.ts-concepts.de/cdk-taverna2/plugin/.

For further questions, feel free to contact me at cdk-taverna2@ts-concepts.de.

Cheers,

Andreas


CDK-Taverna 2.0 released

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:

http://cdk-taverna-2.ts-concepts.de/wiki/index.php?title=Main_Page

Cheers,
Andreas


CDK-Taverna installation instruction

January 18, 2010

Egon was so kind to blog about his experience about installing CDK-Taverna.

Here is the link: Egon’s Blog

Thanks Egon!


CDK-Taverna Version 0.5.1.1 released

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 1.7.2.1 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.


Time evaluation for calculating molecular descriptors using the cdk

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:


Atom typing on natural products with the cdk

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.


myexperiment.org plug-in for Taverna

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:


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