3D WHIM Descriptors

I have a quick question concerning the 3D WHIM descriptors available in the CDK community node set.  Which output column corresponds to which published WHIM descriptor? It is not obvious to me.

                     Thanks

                                   John

 

Hi John,

 

the order of the values described in the API should be preserved:

http://pele.farmbio.uu.se/nightly/api/org/openscience/cdk/qsar/descriptors/molecular/WHIMDescriptor.html

I will double-check tomorrow and add the relevant information to the node description.

 

Best regards,

Stephan

The order of the values described in the API is indeed preserved. To simplify things, the Whim descriptor will have appropriately named columns rather than collection cells in the next version of CDK-KNIME.

The pattern will be: weighting scheme . value name

Values are Wlambda1, Wlambda2, Wlambda3, Wnu1, Wnu2, Wgamma1, Wgamma2, Wgamma3
Weta1, Weta2, Weta3, WT, WA, WV, WK, WG, and WD.

 

Stephan

Thanks very much for your help on this, Stephan

                                                                  John