RDKit Component Reaction

Is it possible to have the versatility of the component reaction nodes improved to have an optional input of upto 6 input nodes to allow 6 reactants, I cannot imagine more than 6 would be needed. This can then be really useful for library enumeration. Having a limit on 2 points of variability (with the Two Component Reaction node) is a little too limited for this purpose.


I'm not sure what the best way of handling this is.

I don't like the idea of a node with 6 input ports since it's going to be really difficult to use -- the inputs are going to be close together and you'll have to make sure you count correctly to connect your reactants to the right port.

One current possibility is to use a chain of nodes where you combine R1 and R2 with the scaffold at the first reaction, send that to a second reaction where you attach R3, etc.

This isn't 100% satisfying either, but it would at least allow you to attach more than two side chains to a core.


You are right, the way you mention will work but is rather cumbersome and involves making lots of reaction SMARTS to import. Also, you would need to be careful that the reaction SMARTS then encompasses all the structures from the previous iteration so it could become a little tricky.

An alternative would be to have a single input node into the Component Reaction node. And then you can load in a table of multiple RDKit molecules columns (which are your reagents), and then in the dialog box of the Component Reaction node, you specify how many reagents you have (1-6) and then from dropdown menus choose which RDKit molecule column you want for Reagent 1, then for Reagent 2 etc.. upto 6. Reagent 1 will correspond to the first reagent in the reaction SMARTS and so on.

Any thoughts.