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0.10.4 Bugfix release

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@mattwthompson mattwthompson released this 11 Apr 21:17
0.10.4
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0.10.4 Bugfix release

Critical bugfixes

  • PR #1242: Fixess Issue #837. If OpenEye Toolkits are available ToolkitAM1BCCHandler will use the ELF10 method to select conformers for AM1-BCC charge assignment.
  • PR #1184: Fixes Issue #1181 and Issue #1190, where in rare cases double bond stereochemistry would cause Molecule.to_rdkit to raise an error. The transfer of double bond stereochemistry from OpenFF's E/Z representation to RDKit's local representation is now handled as a constraint satisfaction problem.

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.

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