Whilst for the majority of purposes the CDK Fingerprint similarity node (or for that matter, most of them in KNIME) perform well, I have a set of uncommon coefficients that I wish to use.
Whilst I could use a Java Snippet to do this, It seems wasteful to convert Bitvectors to strings, then reconvert the strings to BitSets in the Java Snippet, in order to perform the similarity calculations.
I request a simple modification - allow the output of these additional columns from the fingerprint similarity node:
- number of (on) bits in reference molecule(s)
- number of (on) bits in database molecule
- number of common (on) bits in the database molecule, for each reference
- number of off bits?
Generally these are used in most similarity coefficients and that would satisfy my needs.
Thanks in advance,