SMARTS Cell Minimizing - BUG

When I try to expand a SMARTS cell in the data table, the SMARTS image shrinks inversly proportional to the size of the cell! Any idea how to prevent this from happening? See attached image - the SMARTS core is in the bottom right, very small.

Hallo @scapuzzi,

Thank you for reporting. Unfortunately, I can’t reproduce that bug. The image always proportionally increases if I expand the SMARTS cell (see attached image). Could you maybe give some more information on what KNIME Version you are using? What node are you using to generate the SMARTS?

Best,
Janina

Hi @janina. I am using KNIME 4.2 and the molecule type cast node. The issue doesn’t manifest using the SMARTS from your example. The difference though is that my SMARTS have R-groups labeled. It seems like that might be driving the issue.

Perhaps you could see if you can reproduce with this: [*:1]-c1cn(-[*:3])nc1-[*:2]

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Hi @scapuzzi,

Thanks for the hint. I could reproduce the bug now. I created a ticket (internal reference: AP-15229) for the developers to fix that. I will let you know as soon as it is fixed.
Thanks for reporting it!

Best,
Janina

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Hi @scapuzzi,

We know this bug and ChemAxon and us are investigating the problem, but we have not found the solution yet.
We are really sorry for inconvinience.

This bug occurs, when the molecule has atom labels.

Best,
Taka

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