New Stable RDKit Nodes Released on November 22, 2012


Dear RDKit Nodes users,

we are happy to inform you that we have released a new stable version of the RDKit Nodes after they have been tested for some time in the nightly community build. I would like to thank everybody who gave us valuable feedback during the testing phase.   


What has changed and what will affect you?

  1. Complete nodes refactoring to improve stability and performance and align setting naming between the nodes. If you use flow variables with RDKit nodes you may have to review such workflows.
  2. Improved algorithm for calculating canonical SMILES. If you have KNIME tables that contain old canonical SMILES and you rely on comparisons, you need to recalculate them from scratch. Old and new canonical SMILES can be different for the same molecule.
  3. A new RDKit Interactive View was added that has the capability to view structures in column headers. Try it out using the RDKit Substructure Counter node and open the new attached view from the context menu or add later in the workflow somewhere the new RDKit Interactive View.
  4. There is a new node now for highlighting atoms in molecules for, for example, showing the results of substructure matching.
  5. For developers: With this release comes an RDKit Nodes Wizard that lets you easily create nodes based on the RDKit functionality. It generates 95% of the code already based on some initial input, and you can just add the 5% logic calling some RDKit methods.

We hope you enjoy the new functionality.

Kind regards,

Manuel Schwarze