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.
![](https://play.vidyard.com/U4RJuy7C54uCfLsFDMsBhU.jpg)
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