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.

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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.

Steve

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