Molecular properties

jizaf · November 9, 2013, 5:00am

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

richards99 · November 9, 2013, 9:31am

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

simon

Stephan · November 9, 2013, 1:06pm

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

jizaf · November 9, 2013, 9:07pm

Thanks. Not that many.

jizaf · November 9, 2013, 9:09pm

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

jizaf · November 11, 2013, 2:14am

How to use CDK outside of Knime?

Jiza

Stephan · November 11, 2013, 10:03am

You can find the CDK wiki and sourceforge page here:

KNIME Community Forum