Molecular properties

Molecular Properties node has limited number of descriptors. How do I generate more?

The indigo and rdkit versions of the same node and have more descriptors, do these include what you need.

simon

Hi,

you are welcome to download the source code and contribute more descriptors.

As Simon pointed out, you can use Indigo and RDKit in combination with CDK. Alternatively, there are also the Padel descriptors.

Stephan

Thanks. Not that many.

Thanks. I am a user. I can barely code few lines.

How to use CDK outside of Knime?

Jiza

You can find the CDK wiki and sourceforge page here:

http://sourceforge.net/apps/mediawiki/cdk/index.php?title=Main_Page

http://sourceforge.net/projects/cdk/