0.11.4 Bugfix release

0.11.4 Bugfix release

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.

0.11.3 Bugfix release

0.11.3 Bugfix release

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.

0.11.2 Bugfix release

0.11.2 Bugfix release

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.

0.11.1 Minor release forbidding loading radicals

0.11.1 Minor release forbidding loading radicals

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.

0.11.0 Major release adding support for proteins and refactoring the Topology class.

0.11.0 Major release adding support for proteins and refactoring the Topology class.

For the complete release notes and a migration guide, 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.

0.10.6 Bugfix release

0.10.6 Bugfix release

Critical bugfixes

• PR #1284: Fixes
  Issue #1283 - force fields containing BondCharge virtual sites cannot be loaded due to an issue with how outOfPlaneAngle and inPlaneAngle keywords are validated

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.

0.10.5 Bugfix release

0.10.5 Bugfix release

This release includes a significant refactor of the code handling virtual sites.

Critical bugfixes

• PR #1252: Refactors virtual site support, resolving Issue #1235, Issue #1233, Issue #1222, Issue #1221, and Issue #1206.
  • Attempts to make virtual site handler more resilient through code simplification.
  • Virtual sites are now associated with a particular 'parent' atom, rather than with a set of atoms. In particular, when checking if a v-site has been assigned we now only check the main 'parent' atom associated with the v-site, rather than all additional orientation atoms. As an example, if a force field contained a bond-charge v-site that matches [O:1]=[C:2] and a monovalent lone pair that matches [O:1]=[C:2]-[*:3] in that order, then only the monovalent lone pair will be assigned to formaldehyde as the oxygen is the main atom that would be associated with both v-sites, and the monovalent lone pair appears later in the hierarchy. This constitutes a behaviour change over previous versions.
  • All v-site exclusion policies have been removed except for 'parents' which has been updated to match OFF-EP 0006.
  • checks have been added to enforce that the 'match' keyword complies with the SMIRNOFF spec.
  • Molecule virtual site classes no longer store FF data such as epsilon and sigma.
  • Sanity checks have been added when matching chemical environments for v-sites that ensure the environment looks like one of our expected test cases.
  • Fixes di- and trivalent lone pairs mixing the :1 and :2 indices.
  • Fixes trivalent v-site positioning.
  • Correctly splits TopologyVirtualSite and TopologyVirtualParticle so that virtual particles no longer have attributes such as particles, and ensure that indexing methods now work correctly.

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.

0.10.4 Bugfix release

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.

0.10.3 Major Bugfix release

0.10.3 Major bugfix release

This release fixes a bug where using Sage to parameterize a topology containing water would assign AM1BCC charges instead of TIP3P library charges. This bug was present in OpenFF Toolkit versions 0.10.1 and 0.10.2, and therefore did not affect the Sage fitting.

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.

0.10.2 Bugfix release

0.10.2 Bugfix release

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.