Dear CDK team,
I would like to use your substructure search node.
Unfortunately it cannot deal with explicit hydrogens. But that is really crucial to my search, as I need to limit in which direction my molecule is “growing”.
here examples for query and molecule:
is this a bug or a missing feature?
would be great if this would work.
2nd question for understanding:
does the node automatically also create the tautomers of the molecules that are compared in order not to miss a match that is “hidden” in tautomerization?
I can reproduce your example with the explicit hydrogens and I can’t find a way to include them. The answer to the tautomer question I don’t know.
I have forwarded your questions to the developers of the toolkit and waiting for their feedback.
I forwarded to question (substructure node cannot deal with explicit hydrogens · Issue #21 · cdk/nodes4knime · GitHub).
A process has started to make a CDK2.x-based node set. That will likely solve this isse.
This topic was automatically closed 90 days after the last reply. New replies are no longer allowed.