RDKit updated 2023_03_1 (Q1 2023) Release

  • The 2D coordinate generation can now optionally use templates when working with complex ring systems. We will continue to improve this functionality in future releases.
  • There’s now a single function which allows you to calculate all available 2D descriptors for a molecule: Descriptors.CalcMolDescriptors()
  • Support for working with organometallic molecules has improved: drawings of these structures are now better and there’s new code for switching back and forth between dative and multi-center views of the bonding in systems like ferrocene.
  • The fingerprint generator code has been improved and expanded with the idea of allowing user to switch entirely to the new code for the supported fingerprint types: Morgan, RDKit, topological torsion, and atom pairs.

Full details here https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1

Installation injstructions https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md

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