Add AshGC to Molecule.assign_partial_charges docstring

docs/releasehistory.md

@@ -6,22 +6,21 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 * `minor` increments add features but do not break API compatibility
 * `micro` increments represent bugfix releases or improvements in documentation
 
-## Current development
-
-### API-breaking changes
+## 0.19.0
 
 ### Behavior changes
-- [PR #2225](https://github.com/openforcefield/openff-toolkit/pull/2225): If a ParameterType object has attributes with `None` values, the `to_dict` method will now stringify them into `"None"`. Note that this is required to preserve the behavior of `to_xml` in recent versions of `xmltodict`.
+
+- [PR #2225](https://github.com/openforcefield/openff-toolkit/pull/2225): If a ParameterType object has attributes with `None` values, the `to_dict` method will now stringify them into `"None"`. Note that this is required to preserve the behavior of `to_xml` when using `xmltodict` version 1.0.3 and greater. 
 
 ### Bugfixes
 
 - [PR #2225](https://github.com/openforcefield/openff-toolkit/pull/2225): Fixes [Issue 2150](https://github.com/openforcefield/openff-toolkit/issue/2150) in which `ForceField.to_string()`/`to_file()` would fail to round-trip `VirtualSite` parameters with `None`-valued attributes (such as `outOfPlaneAngle`/`inPlaneAngle` on `BondCharge` sites) when using `xmltodict>=1.0.3`.
 
-### New features
 
 ### Improved documentation and warnings
 
 - [PR #2156](https://github.com/openforcefield/openff-toolkit/pull/2156): Update `ForceField.label_molecules` docstring.
+- [PR #2185](https://github.com/openforcefield/openff-toolkit/pull/2185): Update `Molecule.assign_partial_charges` docstring to have examples of using AshGC. 
 - [PR #2214](https://github.com/openforcefield/openff-toolkit/pull/2214): Update examples to use Sage 2.3.0, use RDKit and OpenFF NAGL, and skip optionally installing OpenEye Toolkits.
 
 ### Miscellaneous improvements
@@ -30,6 +29,7 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 - [PR #2170](https://github.com/openforcefield/openff-toolkit/pull/2170): Consolidate Pytest configuration, improve some internal tests.
 - [PR #2201](https://github.com/openforcefield/openff-toolkit/pull/2201): Use `setuptools-scm` for version handling.
 - [PR #2226](https://github.com/openforcefield/openff-toolkit/pull/2226): Add reruns to failing notebook tests to (hopefully) avoid sporadic failures.  
+
 ## 0.18.1
 
 ### Behavior changes

openff/toolkit/topology/molecule.py

@@ -2573,6 +2573,7 @@ def assign_partial_charges(
         Supported charge methods vary from toolkit to toolkit, but some
         supported methods are:
 
+        - ``"openff-gnn-am1bcc-1.0.0.pt"``, codename "AshGC"
         - ``"am1bcc"``
         - ``"am1bccelf10"`` (requires OpenEye Toolkits)
         - ``"am1-mulliken"``
@@ -2583,7 +2584,9 @@ def assign_partial_charges(
         in the charge calculation. Instead, any conformers needed for
         the charge calculation are generated by this method. If this
         behavior is undesired, specific conformers can be provided via the
-        ``use_conformers`` argument.
+        ``use_conformers`` argument. These options do not apply to charges
+        generated from graph-convolutional neural networks (GCNNs) like
+        AshGC, which do not use conformers at all.
 
         ELF10 methods will neither fail nor warn when fewer than the
         expected number of conformers could be generated, as many small
@@ -2597,6 +2600,8 @@ def assign_partial_charges(
         For more supported charge methods and their details, see the
         corresponding methods in each toolkit wrapper:
 
+        - :meth:`NAGLToolkitWrapper.assign_partial_charges \
+          <openff.toolkit.utils.toolkits.NAGLToolkitWrapper.assign_partial_charges>`
         - :meth:`OpenEyeToolkitWrapper.assign_partial_charges \
           <openff.toolkit.utils.toolkits.OpenEyeToolkitWrapper.assign_partial_charges>`
         - :meth:`RDKitToolkitWrapper.assign_partial_charges \
@@ -2606,6 +2611,11 @@ def assign_partial_charges(
         - :meth:`BuiltInToolkitWrapper.assign_partial_charges \
           <openff.toolkit.utils.toolkits.BuiltInToolkitWrapper.assign_partial_charges>`
 
+        For more on some charge methods supported by SMIRNOFF force fields such as Sage,
+        see the following sections of the SMIRNOFF specification:
+
+        .. _NAGLCharges: https://openforcefield.github.io/standards/standards/smirnoff/\
+            #naglcharges-use-a-specified-nagl-model-file-for-charge-assignment
         .. _ToolkitAM1BCC: https://openforcefield.github.io/standards/standards/smirnoff/\
             #toolkitam1bcc-temporary-support-for-toolkit-based-am1-bcc-partial-charges
 
@@ -2633,6 +2643,11 @@ def assign_partial_charges(
         Examples
         --------
 
+        Assign AshGC charges to a long alkane:
+
+        >>> c200 = Molecule.from_smiles(200 * "C")
+        >>> c200.assign_partial_charges("openff-gnn-am1bcc-1.0.0.pt")
+
         Generate AM1 Mulliken partial charges. Conformers for the AM1
         calculation are generated automatically: