we just released new RDKit Nodes 2.3.0 for KNIME that contain the following changes - here are our Release Nodes:
- Updated RDKit Binaries to version 2013.09
- Improved error handling for issues with RDKit binaries
- Added auto conversion feature for input molecules - there is no need anymore to convert SDF or SMILES into RDKit Cells before using RDKit Nodes
- Added some new descriptors in RDKit Descriptor Node
- Added MACCS fingerprint support in RDKit Fingerprint Node
- Added support for uniquifying results in RDKit Reaction Nodes
- Added Keep Hs option to Molecule to RDKit Node
- Added new node RDKit Optimize Geometry
- Added new node RDKit Open 3D Align
- Improved RDKit Diversity Picker Node to allow a second input table and to allow also structures as input, not only fingerprints
- Fingerprint settings are now kept as column properties and can be shown in the RDKit Interactive View, they are used in the RDKit Diversity Picker node to calculate fingerprints on-the-fly based on structures
- Migrated cell rendering to KNIME 2.8
- Improved documentation
This new version is available for KNIME 2.8 and soon for 2.9.
We hope you enjoy these changes!