On 22/08/11 09:23, Egon Willighagen wrote:
On Mon, Aug 22, 2011 at 10:15 AM, Stephan Beisken<[email protected]> wrote:
I tested the functionality using several KNIME workflows. The nodes function
within the limits of their underlying CDK classes and handle errors without
breaking the workflow.
I am sure it does :)
I was just wondering how this functionality testing is done, but your
answer suggests that is manual work. Now, I could imagine that KNIME
workflow are run in a test suite, with some validation of the outcome,
like number of objects in a few output nodes or so. (I'm just
interested in automated testing :)
Once 1.4.2 is released, I will update the version.
Well, I just did that this weekend :)
I have updated the version to 1.4.2. As a side note, if the large cdk
jar file (dist-all) is employed, the MACCS fingerprinter does not seem
to find its key definitions (maccs.txt). Adding the file data/maccs.txt
manually to the jar (/org/openscience/cdk/fingerprint/data/) solves the
problem. Bug or feature? :-)
Additional atom types would be great!
I'm sorry your work on the iron atom types was already covered by Asad
group's work. I always hate to see duplicate work :/
I still have some 20 atom types lined up from the Asad's group, and
these will get merged bit by bit into the 1.4.x branch.
Something else, which you surely must have been talking about with
Christoph... how do the CDK-KNIME workflows compare to the CDK-Taverna
versions? Will you be writing about that? I'd love to see a
Battle-of-the-CDK-workflows! :)
Egon
--
*Stephan Beisken*
Predoctoral Student - Steinbeck Group
European Bioinformatics Institute (EBI)
Wellcome Trust Genome Campus
Hinxton, Cambridge CB10 1SD, UK
Phone +44 1223 49 2633
------------------------------------------------------------------------------
EMC VNX: the world's simplest storage, starting under $10K
The only unified storage solution that offers unified management
Up to 160% more powerful than alternatives and 25% more efficient.
Guaranteed. http://p.sf.net/sfu/emc-vnx-dev2dev
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
