Canonical SMILES string differences between Knime 3.5.1 and 3.7.1

#1

Hi all,
I’m back again with a question about RDKit Canon Smiles node.

I just upgraded KNIME (see Error when running in batch mode ) and I just found that the output string generated from the Canon SMILES node is different from the one generated in the 3.5.1 workflow. Is this even possibile?
Is there some settings that need to be tweaked? Consider I am not a chemist so I can’t tell the difference between these two strings:

3.5.1
Cc1noc(-c2ccc(O[C@H]3CCCC@HC3)cc2)c1NC(=O)OC@Hc1cccs1

3.7.1
Cc1noc(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)c1NC(=O)OC©c1cccs1

Thanks.
A

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#2

Hi Angelo,

It is possible for things to change from version to version as bugs or fixed or if the underlying algorithm changes, but what you’re showing here looks like there’s a problem. Can you please share a workflow that demonstrates this so that I can dig in a bit more?

Thanks
-greg

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