OEToolkits 2023.2

OEToolkits 2023.2.0

Release Highlights

  • Sage force field (Sage 2.1.0), from the Open Force Field Consortium, is now available in OMEGA as a complement to MMFF94.

  • The defaults for Sage force field from the Open Force Field Consortium have been updated to the latest 2.1.0 version, everywhere Sage is supported.

  • The built-in fragment library in OMEGA has been updated; expanding on 80 K fragments in the previous library, the new fragment library contains approximately 540 K fragments.

  • Stereo-enumeration options in Flipper have been improved to allow fine-grained control over enumerating different types of atom and bond stereocenters in an uncoupled manner.

  • The torsion scanning algorithm in SZYBKI has been improved by adding the ability to optimize in internal coordinate space.

  • Protein–ligand optimization with FF14SB-OpenFF in SZYBKI has been improved for performance and robustness.

  • Support for PDBx/mmCIF in OEChem TK has been improved, following the format updates to PDB entries by wwPDB. The MMCIF reader now runs on Gemmi version 0.6.2.

  • A preliminary API has been added to provide reaction automapping ability, based on the maximum common substructure, enhancing reaction support in OEChem TK.

  • Python toolkit packaging has been improved to use pyproject.toml to declare metadata and dependencies.

Supported Platforms

Package

Versions

Linux

Windows

macOS (x64 and arm64)

Python

3.9, 3.10, 3.11

RHEL8/9, Ubuntu20/20-ARM/22

Win10/11

12, 13

C++

RHEL8/9, Ubuntu20/20-ARM/22

Win10/11 (VS2022)

12, 13

Java

8, 11

RHEL8/9, Ubuntu20/20-ARM/22

Win10/11

12, 13

C#

Win10/11 (VS2022)

General Notices

  • Support for MacOS arm64 Java is now available.

  • Python toolkits now use pyproject.toml to declare their metadata and dependencies, and no longer use the deprecated setup.py method.

  • Python 3.11 is now fully supported on Windows.

  • This is the last release to support MacOS 12. Support for MacOS 14 will be added in the next release.

  • Python 3.12 will not be fully supported until the next release.

  • This is the last release to support Python 3.9