CDK fingerprint similarity node

I have found that the CDK fingerprint similarity node works really well and fast even with large set of molecules (without taking almost any of your computer memory!).

 

It would be great if there is an option where the first and second input table is the same table  but the node understands that you are not interested in comparing each molecule against itself!

 

Right now the maximum tanimoto obtained is always 1 as it finds the identical molecule from the second table and therefore not useful output.

 

Just a thought!!

 

Thank you CDK

Dear Inaki,

thanks for your feedback. Much appreciated.

You are absolutely right. Sometimes it is better not to fish out the same molecule in the reference table. I will add an option to exclude those 'self-hits' from the result.

The option will appear in the next version of KNIME-CDK.

Cheers,

Stephan 

Following my previous post, I have added the option (see images below). Based on row identifiers, self-matches are ignored in an all-against-all case.

Fix

 

Following my previous post, I have added the option (see images below). Based on row identifiers, self-matches are ignored in an all-against-all case.

Following up on my previous post, I have added an option for "all against all" queries, where input and reference table are identical. Screenshot below.

Fix

The option will become available with the next version update.

Cheers,

Stephan