Releases: Discngine/chemspace_knime
Releases · Discngine/chemspace_knime
0.3.0 Self contained example & cleaned search
Sets of nodes containing a self contained example for searching with the Schotten Baumann reaction & an input catalog of amines & carboxylic acids.
0.2.0 - Building Block, Reaction & Search examples
Full example workflow to register building blocks & reactions, as well as searching for similar compounds
Building Blocks
All components to register, get & delete building blocks