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Published April 26, 2023 | Version 0.13.0
Software Open

openforcefield/openff-toolkit: 0.13.0 Minor feature and bugfix release

Creators

  • 1. @openforcefield
  • 2. Open Molecular Software Foundation
  • 3. University of California, Irvine
  • 4. Memorial Sloan Kettering Cancer Center
  • 5. OpenEye Scientific Software
  • 6. @choderalab
  • 7. Datryllic LLC
  • 8. @implydata
  • 9. UC Irvine
  • 10. @OpenForceField, @MDAnalysis
  • 11. Flagship Pioneering
  • 12. @cole-group
  • 13. Harvard University

Description

0.13.0 Minor feature and bugfix release

This release adds Topology.from_pdb, which can load PDB files containing multiple molecules, including proteins, waters, Sage-supported monoatomic ions, and user-provided small molecules. Topology.from_pdb provides a superset of Molecule.from_polymer_pdb's functionality. Therefore we recommend using Topology.from_pdb over Molecule.from_polymer_pdb in all cases.

For the complete release notes, please see our documentation

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-0.13.0.zip

Files (12.2 MB)

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md5:d144b94a3f94162c42d33b23e214c5a7
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Additional details

Related works

Is supplement to
https://github.com/openforcefield/openff-toolkit/tree/0.13.0 (URL)