RDKit Two Component reaction indexes

Hi,

Is there an easy way to use reactant identifiers supplied with the reagent structures to index the products, instead of the standard ‘0_0’ etc.? So if I supply say A01, A02 etc. for reactant 1 and B01, B02 for reactant 2, the products would be named A01_B01, A01_B02, etc.

Grateful for any tips!

Cheers/Evert

Hi Evert,
This is not currently possible directly from the node. It is possible to make it work by adding a few additional nodes to the workflow, but that solution is pretty ugly. If you’re interested I can post an example.
I’ve created a feature request for the RDKit reaction nodes themselves to enable this option and will try to get it into the next release of the nodes.
-greg

Hej Greg,

Being able to select a provided column for each reactant as index would be a nice enhancement to the node.

I can imagine a workaround involving extensive looping right now, but maybe you had something else in mind, so I would certainly appreciate to see your method.

Thanks,

Evert

I managed to do a workaround by adding numeric index columns to each list with reactants, several joins, and a Java snippet to generate the product indices. Bit cumbersome admittedly, so having this option built into the RDKit node would be nice.

All the best/Evert

Here’s my workaround;it does the join using canonical SMILES, which is a bit easier than the index column and adds a column that is at least not completely useless. :slight_smile:
Two Component Reaction.knwf (29.5 KB)

1 Like

Very nice solution, thanks for the tip!

Best/Evert