CDK allows for the creation of various descriptors, and these appear absent in the KNIME CDK implemented nodes. Is there any plan to release them at a future date / how simple is it to implement yourself? ( can you for example use the JavaSnippet node to call CDK libraries, or is that limited to "normal" java libraries?)
Any help would be greatly appreciated! :)
Hi Nick,
you are right, we disabled some of the descriptors. In 2006 we met with the CDK core group and decided, which of the available descriptors we put into the release which we do not. (They were excluded for different reason: Some needed an extra configuration step (and hence would require a more advanced dialog), some returned an array result, others were simply considered to be unstable). You can try to enable some of disabled descriptors by following the steps described in a different post.
Adding more functionality to the CDK plugin is not on our "short-term" TODO list as of now. However, we will have some more features in KNIME 1.3 (scheduled for the end of this week!), but none of those is related to the molecular descriptor nodes...
We are in the progress of setting up a community repository, on which we share code and let the community drive the development. The CDK plugin is probably a candidate for this repository, so you would have the chance to add more functionality. If you needed some functionality right now, you would need to define your own node plugin and add a dependency to our cdk base plugin.
Regarding the java snippet node: It's not possible to use CDK classes in the java snippet node, sorry.
Best regards,
Bernd