I'm very happy to see more chemistry specific nodes with RDKit, however,being a chemist myself I'm disappointed that to do substructure searching you need to copy and paste SMART (or smiles) string into the text field in the node. This really puts off a chemist from using it. Is it possible to allow the substructure node (and reaction) nodes to have an additional input port so that chemists can use a chemistry drawing package within KNIME and input this into the substructure node, this would be much better than using actual strings. Any thoughts ?
Thanks for the feedback. The plan is definitely to allow substructure searching (and reactions) using other input tables. We wanted to get an initial set of nodes out there quickly and then start refining them and adding new functionality. Definitely expect to see something along these lines in the next weeks.