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.