R-group and Hilite

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1

Hy,

Is it possible to hilite to attachment point or R....after R-group decomposition?

thanks for any help 

fab

2

Fab,

Do you mean to highlight the side chains while they are still attached to the molecule or just to highlight the attachment point (the dummy atom) in the side chain itself?

-greg

 

3

Hy Greg,

I would like to hilite the attachment point in the scaffold ( the R point ) after R-group decomposition. Is it possible?

fab

4

Hy,

Sorry , is quite simple using atom dummy [#0], but is it possible to have in the hilighting node not a svg render output but an usual render ..marvin , indigo rdkit depiction?

 

thanks

5

That's not currently possible and it doesn't seem like a general enough use case to add it.

When the next version of the RDKit is released in a couple of months, it will be possible to indicate attachment points by drawing them differently. So you'll be able to get renderings like the attached image (though a bit better).

Maybe that will help?

6

Dear Greg,

Thanks for the update and could be ok for this, I asked this because we have developed a node similar to a SAR-matrix ,based on RDKIt, when you will be able to see the scaffold and the a two-way table of R-groups finded ...with activity and other properties, my answer was just for a view more clear, hiliting in the scaffold the R matched . Of course this is dedicated for medicinal chemists.

thanks a lot

fab    

7

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