Feature request - RXN handling

Community Extensions RDKit
#1

It would be really nice to be able to handle RXN format reactions in the Knime RDKit implementation - either to be able to apply an RXN cell from an input table as the reaction type in a reaction node, or to be have an RXN to Reaction SMARTS convertor node, which could then be applied to the reaction nodes via flow variables.

On a closely related theme, a .rdf file reader node would also be nice - there are many .sdf readers, and I think a .rxn reader, but .rdf seems still to be overlooked

Thanks

Steve

#2

Hi Steve,

I agree. :-)

The RDKit is already able to construct reactions from rxn files, and Knime already has an rxn type; the piece that's missing in Knime is an rxn reader. Once that's in place it becomes pretty easy to add an optional input to the RDKit reaction nodes for the rxn input (that would then supersede the reaction SMARTS input).

With regards to RDF: that's the second feature request for that this month. I will take a look at adding support for it to the RDKit.

-greg