Dear KNIME RDKit Users,
we have just released a new version of the nightly build as official releases for KNIME 5.1, 5.2 and 5.3. We are not planning any updates anymore to older versions.
What has changed?
Improvements and Updates:
-
New RDKit Binaries 2024.03.4: Information about detailed changes you can find here. In our regression testing we discovered some changes related to
- R-Group Decomposition
- SVG generation
-
New RDKit 2D Depiction option ‘Use bond wedging from the mol block’: The default behavior is switched off. If you switch it on, it will apply for renderings and SVG generation of RDKit molecules the bond wedging from the mol block to the rendered structure. You may also turn this on based on settings (KNIME profiles):
org.rdkit.knime.types/useMolBlockWedging=true -
For developers only - Maven Plugin for Dependency Resolutions: A sub project within the KNIME RDKit repository introduced a Maven plugin that we use ourselves to update easily now libraries that we depend on with normal Maven mechanisms. This is nothing really new, but our Maven plugin is smart and automatically makes all necessary changes also in the MANIFEST.MF and build.properties files, which can turn into a lot of work, if a plugin has a lot of those dependencies. Documentation how to use it can be found directly in Github:
- About the Maven plugin itself:
knime-rdkit/org.rdkit.knime.maven at master · rdkit/knime-rdkit (github.com) - Example how to use the Maven plugin (here for RDKit Nodes):
knime-rdkit/org.rdkit.knime.nodes/lib at master · rdkit/knime-rdkit (github.com)
- About the Maven plugin itself:
The update is available
- for KNIME 5.1 and 5.2: RDKit Feature 4.10.0, and
- for KNIME 5.3: RDKit Feature 5.0.0
Big thanks to @ptosco, who did most of the work this time, and to @greglandrum and the rest of the RDKit community for their contributions! Have a great summer and relaxing vacations!
Kind regards,
Manuel Schwarze
