openforcefield/openff-toolkit: 0.10.0 Improvements for force field fitting
Creators
- Jeff Wagner1
- David L. Mobley2
- Matt Thompson
- John Chodera3
- Caitlin Bannan4
- Andrea Rizzi5
- trevorgokey
- David Dotson
- Jaime Rodríguez-Guerra6
- Camila
- Pavan Behara
- Christopher Bayly4
- Josh A. Mitchell
- JoshHorton
- Nathan M. Lim7
- Victoria Lim8
- Sukanya Sasmal9
- Lily Wang10
- Andrew Dalke
- SimonBoothroyd
- Iván Pulido3
- Daniel Smith11
- Lee-Ping Wang
- Yutong Zhao12
- 1. @openforcefield
- 2. University of California, Irvine
- 3. Memorial Sloan Kettering Cancer Center
- 4. OpenEye Scientific Software
- 5. @choderalab
- 6. @quansight
- 7. @MobleyLab
- 8. tech docs at @implydata
- 9. UC Irvine
- 10. @OMaraLab
- 11. Entos.AI
- 12. Relay Therapeutics
Description
0.10.0 Improvements for force field fitting
For the complete release notes, please see our documentation
This release does not have a single major new feature, but instead encompasses several small new methods and behavior changes. These changes should be clear improvements, but they will modify the formats of some outputs (like removing the header line when RDKitToolkitWrapper writes to a SMILES file) and will slightly change some numerical values (by, for example, correcting for partial charge rounding errors). Please read the release notes for a full summary of these.
For help getting the OpenFF Toolkit running, see our installation instructions.
Please report bugs, request features, or ask questions through our issue tracker.
Please note that there may still be some changes to the API prior to a stable 1.0.0 release.
Files
openforcefield/openff-toolkit-0.10.0.zip
Files
(72.2 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/openff-toolkit/tree/0.10.0 (URL)