R-group Decomposition: Enumerating R-groups in the Core Smarts

Dear all,

I am using the RDKit R-Group Decomposition node for a small SAR project and I am wondering if there is a way to display the R-group enumeration also in the SMARTS core depiction. In my case, I have 7 R-groups around the core and I can see an “A”-label for each, however without the numbering. Especially for discussions with other project members or for presentations, it would be extremely helpful to have a core depiction with the numbers correlating to the columns in the output of the decomposition.
Any way to do that?

Thank you very much and best regards

Joachim

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Hi Joachim,
Assuming that you have a recent version of the RDKit nodes installed and are using the new RDKit R-Group Decomposition node and not the one that’s marked “deprecated”, this is easy. You can change the way the attachment points on the core are labelled on the “Advanced” tab of the configuration dialog for the R-Group Decomposition Node.
Either “Atom Map” or “Isotope” should result in the number of the R groups showing up in the SMARTS for the core.
-greg

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Hi Greg,

thanks for the quick reply - changing the labeling did the trick.

Kind regards

Joachim

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