RDKIT molecule substructure filter - ignores chirality

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1

It looks like the RDKIT molecule substructure filter node ignores chirality, even when checking the “exact match” box. Is this the expected behavior? It would be nice if one could optionally use chirality-constrained SSS, either in the exact or inexact searching mode.

Thanks,
Natasja

2

Hi Natasja,
Thanks for the suggestion. I put it on the list: https://github.com/rdkit/knime-rdkit/issues/64 and we’ll try to get it done for the next update of the nodes.
This one is probably even straightforward enough for me to do. :slight_smile:
-greg

3

Hi Greg,

That would be great!

Thanks,

Natasja

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