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.

0.10.1 Minor feature and bugfix release

0.10.1 Minor feature and 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.

0.10.0 Improvements for force field fitting

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.

0.9.2 Minor feature and bugfix release

0.9.2 Minor feature and 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.

0.9.1 Minor feature and bugfix release

0.9.1 Minor feature and 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.

0.8.4 Minor feature and bugfix release

0.8.4 Minor feature and bugfix release

For the complete release notes, please see our documentation

This release is intended to be functionally identical to 0.9.1. The only difference is that it uses the "openforcefield" namespace.

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.

0.9.0 Namespace Migration

0.9.0 Namespace Migration

For the complete release notes, please see our documentation

This minor release marks the transition from the old openforcefield branding over to its new identity as openff-toolkit. This change has been made to better represent the role of the toolkit, and highlight its place in the larger Open Force Field (OpenFF) ecosystem.

From version 0.9.0 onwards the toolkit will need to be imported as import openff.toolkit.XXX and from openff.toolkit import XXX.

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.

0.8.3 Major bugfix release

0.8.3 Major bugfix release

This release fixes a critical bug in van der Waals parameter assignment. For more details see #809.

For the complete release notes, please see our documentation

Bugfixes

• PR #808: Fixes Issue #807, which tracks a major bug in the interconversion between a vdW sigma and rmin_half parameter.

New features

• PR #794: Adds a decorator @requires_package that denotes a function requires an optional dependency.
• PR #805: Adds a deprecation warning for the up-coming release of the openff-toolkit package and its import breaking changes.

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.