Changing output for element filter node

Dear all,

today i realized two problems with the element filter node. First of all, the output of the node was changing when i ran the node, resetted it and ran it again. So lets say during my first run i filtered out about 22 molecules with the standard filter set (C,H,N,O,P,S), while i got 24 molecules for the next run without changing any settings. Furthermore, and this is the second problem, the two additionally filtered molecules did not violate any of the filter settings as they contained only C,H and O.

Best regards,

Sascha

Hi Sascha,

thanks for your post. I am having trouble reproducing your error. Checking the source code also does not give me any hunch. What version of CDK-KNIME are you using? If it is not the nightly build, would you mind updating?

Cheers,

Stephan

Hi Stephan,

thanks for your fast reply, You were right, i was using the wrong CDK version. It is working now with the version from the nightly build.

However, is it maybe possible to change the current node slightly? Right now it seems to be only possible to keep a standard set of elements or remove a custom set. But i would like to keep a custom set of elements. So for example i would like to keep molecules containing C,H,N,O,P,S and Br, while all the others can be neglected. With the current node i would have to define a custom set for the removal of molecules containing all elements which are not C,H,N,O,P,S and Br.

 

Best regards,

Sascha

Hi Sascha,

not the wrong version, just hopelessly outdated. :)

Absolutely, I have updated the Element Filter node in the nightly build. Please update the plug-in and see if that's what you had in mind.

Best regards,

Stephan

Hi Stephan,

i just checked the updated node and it is exactly what i had in mind. Thank you very much for the quick implementation of the changes.

Best regards,

Sascha