Hi all,
I've been looking at different Fingerprints within the RDKit when I
realized, that it matters for many of them whether Hydrogens are
explicitly present or not. This probably was obvious and clear for many of
you but I wasn't aware of that.
To visualize what I mean please see below notebook:
http://nbviewer.jupyter.org/github/kienerj/notebooks/blob/master/Fingerprint%20Similarity%20-%20with%20and%20without%20hydrogens.ipynb
Now my questions are:
Should I always add hydrogens before generating fingerprints or should I
remove them?
How is this handled in KNIME nodes? Do I need to perform the according
action (add/remove H) before generating the fingerprint? Or is this done
correctly already internally of the node?
Thank you for your help.
Best Regards,
Joos
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