Enhancements to Matched Molecular Pairs nodes

We have updated the Matched Molecular Pairs nodes in the Vernalis plugin to version 1.3.5.

This update, along with the previous update (v 1.3.4):

  • Fixes a bug whereby RDKit conversion problems caused node execution to fail.  Molecules which cannot be converted to RDKit format are now correctly passed to the second output port
  • Adds optional Attachment point context fingerprint(s) to the output for the fragmentation and Matched Pairs nodes (fps are passed through the fragments to pairs node)
  • Added Jameed Hussain's MMP Fragmentation rSMARTS from original JCIM paper
  • Added User Defined rSMARTS option
  • Added Include Reverse Transform in output table option
  • Added Include rSMARTS for transform in output
  • Improved memory management (Explicit deleting of RDKit objects)
  • Enhanced node-cancelling capabality during fragmentation process

The update is available in the nightly and v 2.11 stable builds, and should become available in the v 2.10 stable build in the coming days.


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