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cdk / nodes4knime

KNIMES nodes using the CDK 1.5 library.
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substructure node cannot deal with explicit hydrogens #21

Open egonw opened 2 years ago

egonw commented 2 years ago

Reported on https://forum.knime.com/t/substructure-node-cannot-deal-with-explicit-hydrogens/45155:

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:

[H]OC(=O)c1ccccc1

O=C(O)c1c(cccc1)C(=O)C

is this a bug or a missing feature? :slight_smile:
webbres commented 2 years ago

I'll add some additional workflow tests for substructure searching in V2.

I think we need a new node anyway as the substructures can no longer be provided in the dialog via the sketcher so we can check this is working in the new version