Announcing v4.5 of the RDKit nodes for KNIME

It’s been a while, but we’ve just released a new version of the RDKit nodes for KNIME, v4.5 (the fact that the RDKit version numbers track the KNIME AP version numbers is a confusing accident).
The release should be available for versions 4.3, 4.4, and 4.5 of the KNIME Analytics Platform.

Some major changes in this release:

  • The RDKit binaries have been updated to v2021.09.3 (this is the most recent release of the RDKit)
  • The opsin library used in the “RDKit From IUPAC” node has been updated to fix a security vulnerability caused by log4j.
  • There is now an RDKit renderer available for many molecule types. This makes it easier to see molecules in KNIME tables if you don’t have the no-longer-free ChemAxon nodes installed.
  • The RDKit molecule renderers now display chirality and enhanced stereo labels.
  • The “RDKit Molecule to SVG” node has been added. This is considerably faster than using a “Renderer to Image” node.
  • The “RDKit Substructure Counter” and “RDKit Molecule Substructure Filter” nodes now support using enhanced stereochemistry.
  • The “RDKit Add Conformers” node supports a bunch of new configuration options.
  • The preferences page for the RDKit nodes now shows which version of the RDKit backend is being used.

Many thanks to @manuelschwarze and @gab1one, who both contributed to this release.


Nice - well done to all.

For anyone who also uses the Vernalis nodes, this seems to cause some slight changes in behaviour in a couple of cases. We’re working on tracking those down, but unlikely to know any more at this point until January.



This is now fixed in v1.30.4 (nightly, 4.2, 4.3, 4.4 and 4.5 builds)