autocorrelation and WHIM

Community Extensions CDK
#1

Dear

 

Is it possible to expand, in molecular properties node, autocorrelation with weighting scheme charge and polarizability? and also implement WHIM descriptors with all weighting scheme?

fab

#2

Hi Fab,

I will look into it over the next couple of days and let you know once it is done.

Best regards,

Stephan

#3

Hi Fab,

I have implemented the 'AutocorrelationDescriptorPolarizability' and 'AutocorrelationDescriptorCharge' in the MolecularProperties node.

The WHIM descriptor with all weighting schemes is implemented in a new node (WHIM3D). The descriptor works only for molecules with 3D coordinates! The CDK KNIME feature does not support 3D coordinates generation or visualisation. You have to read in your molecules with 3D coordinates and when you convert them to CDK do not calculate 2D coordinates. Those would override the 3D coordinates. Unfortunately, 3D molecules cannot be visualised using the CDK renderer, but the calculations will run fine.

Any feedback on the functionality of the descriptors/nodes would be much appreciated.

Best regards,

Stephan

#4

Dear stephen,

Great job, and i agree with you to separate the nodes. I'll test both nodes and any bugs or other improvents/changes i'll send you the feedback.

thanks a lot

fab