I uploaded a new version of our RDKit Nodes to the nightly build with the following changes:
- New RDKit Binaries 2014_03_1. Release Notes can be found here: https://github.com/rdkit/rdkit/releases/tag/Release_2014_03_1
- Deprecated RDKit Dictionary Substructure Filter Node (will still work in old workflows) and integrated its functionality in RDKit Molecule Substructure Filter Node.
- Bugfix for better parallel processing.
- Fingerprint Pre-Screening feature added to RDKit Molecule Substructure Filter Node, which boosts performance when using multiple query molecules.
- Added feature to randomize reactions in RDKit Reaction Nodes.
- Added options to RDKit Substructure Counter Node to report total hits of all substructures per molecule and tagging mechanism, which makes it easy to bin the molecules afterwards.
- RDKit Substructure Counter Node accepts now also SMARTS as substructure query input without converting them first into RDKit molecules.
- Improved RDKit Fingerprint and related nodes: Pattern fingerprints works with multi-threading now.
Please test it... And as always: We appreciate your feedback and ideas!
Thanks for using RDKit :-)