Some new RDKit node features

Dear all,

We've done a first block of updates to the RDKit nodes to add some previously requested features and make some general improvements.

Here's a partial list of changes that are now available in the nightly builds of the RDKit nodes:

  1. Descriptor calculator supports MQN descriptors
  2. Descriptor calcualtor supports a number of constitutional descriptors: FractionCSP3, NumAromaticRings, NumAromaticHeterocycles, etc.
  3. Fingerprint calculator supports MACCS fingerprints
  4. Reaction nodes support removal of duplicate products 
  5. Binaries updated to 2013_03_2 version of the RDKit

More will be coming in the next weeks,

-greg

 

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