Marvin Sketcher as Editor of a predefined molecule

Dear all,

I am working on a SAR-type workflow, first calculating the MCS of a set of structures (using RDKit MCS) which should then serve as a core for the RDKit R-Group Decomposition.
Now the idea was to build in an extra editing step for the user to be able to check and modify the structure. For this, I passed a variable to Marvin Sketch, defining the structure (as SMARTS string). The hope was that the Sketcher would display the variable-input structure and would allow manual editing/modifying before passing it on to the R-Group node. However, if I look into the Sketcher, I don’t see the structure displayed for potential editing.

Was the Sketcher even built to accomodate this? Or would defining the structure by a variable automatically mean the editor is overruled completely?

Any thoughts would be appreciated.

Kind regards

Joachim

Hi Joachim

I know that some guys from the team tried to do that as well, but unfortunately also failed. So we’re pretty sure the Marvin Sketch node won’t do it. The best we can do is to suggest that you manually copy the SMILES/SMARTS from a cell and paste it into the sketcher… Sorry we can’t come up with a more satisfying answer!

Best
Alice

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Hi Alice,

thank you for your reply. That confirms my hunch, so I will try the work around you suggested.

Kind regards

Joachim

Hi Joachim

me once again. We talked to the developers of the Marvin Sketch node and they’re planning on implementing that feature in the next release. I have no idea when that is, but maybe worth for you keeping an eye open.

Best
Alice

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Hi Alice,

thanks a lot for following this up. I will keep my eyes open, this would really be a cool feature to have.

Kind regards

Joachim

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