New RDKit Nightly Build with RDKit Binaries 2014_03_1 and Some New Feature

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Dear All,

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 :-)

Kind regards,
Manuel Schwarze

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How do I use the fingerprint pre-screening? I have KNIME 2.9.4 with the most up-to-date RDKit nodes, and I can't find this functionality anywhere...

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Hi,

The fingerprint pre-screening is part of the molecule substructure filter. The parameter that controls it is found on the Advanced tab and is explained in the node documentation.

-greg

 

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