Dear RDKit Nodes Users,
I just uploaded the latest changes to the RDKit Nodes, which are available now in the Nightly Build for KNIME 3.x. A main change is the update to the latest binaries, version 2015_09_02. Details can be found in the release log on the rdkit.org website.
The main things I noticed in KNIME are the following:
- MQN12 Descriptor Calculation changed (bugfixes)
- SDF to Molecule code bugfix lets sanitization fail now for some bad molecules
Other changes beside the RDKit binaries are bugfixes for KNIME 3.x, mainly around the new Molecule AdapterCell handling in different nodes.
We intend to release this new RDKit Nodes 3.0.0 version together with KNIME 3.1 on December 6th, 2015. We will also backport the binary updates (and only them) to KNIME 2.12 and release that in parallel as RDKit Nodes 2.6.0 version. Please test your workflows with KNIME 3.0 and the RDKit Nodes Nightly Build, if you get a chance and report back to us bugs or strange behavior you may encounter. Thanks in advance!
Kind regards,
Manuel Schwarze