R-group and Hilite

Hy,

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

thanks for any help 

fab

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

 

Hy Greg,

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

fab

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

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?

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