0.7.2 Bugfix and minor feature release

0.7.2

This minor release is intended to provide timely access to recent minor features and bugfixes.

A richer, more thorough version of these release notes with live links to API documentation is available on our ReadTheDocs page

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.

New features

• PR #662: Adds aromaticity_model of ForceField and .TAGNAME of ParameterHandler as public attributes.
• PR #675: adds .toolkit_version to ToolkitWrapper and .registered_toolkit_versions to ToolkitRegistry.
• PR #696: Exposes a setter for ForceField.aromaticity_model
• PR #685: Adds a custom __hash__ function to ForceField

Behavior changed

• PR #684: Changes ToolkitRegistry to return an empty registry when initialized with no arguments, i.e. ToolkitRegistry() and makes the register_imported_toolkit_wrappers argument private.
• PR #711: The setter for Topology.box_vectors now infers box vectors (a 3x3 matrix) when box lengths (a 3x1 array) are passed, assuming an orthogonal box.
• PR #648: Removes the utils.structure module, which was deprecated in 0.2.0.
• PR #670: Makes the Topology returned by create_openmm_system contain the partial charges and partial bond orders (if any) assigned during parameterization.

Bugfixes

• PR #715: Closes Issue #475, where writing a PDB file using the OpenEye backend sometimes rearranged the order of the atoms by pushing the hydrogens to the bottom (Fix contributed by @pavankum)