OpenFreeEnergy · hannahbaumann · Feb 20, 2026 · Feb 23, 2026 · Feb 23, 2026 · Feb 27, 2026
diff --git a/docs/environment.yaml b/docs/environment.yaml
@@ -7,3 +7,5 @@ dependencies:
 - python=3.12
 - sphinx
 - furo
+- spyrmsd
+- rdkit
diff --git a/environment.yml b/environment.yml
@@ -4,6 +4,7 @@ channels:
 dependencies:
   - click
   - MDAnalysis
+  - MDAnalysisTests
   - netCDF4
   - openff-units
   - pip
@@ -16,3 +17,5 @@ dependencies:
   - pytest-cov
   - pytest-xdist
   - pytest-rerunfailures
+  - spyrmsd
+  - rdkit
diff --git a/news/refactor_analyses_base.rst b/news/refactor_analyses_base.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* Refactored the structural analyses methods into MDAnalysis AnalysisBase classes.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>
diff --git a/pyproject.toml b/pyproject.toml
@@ -18,6 +18,7 @@ dependencies = [
     'netCDF4',
     'openff-units',
     'pyyaml',
+    'spyrmsd',
 ]
 description="Trajectory analysis of free energy calculations."
 readme="README.md"
@@ -48,6 +49,7 @@ test = [
     "pytest-xdist",
     "pytest-cov",
     "pooch",
+    "MDAnalysisTests",
 ]
 
 [project.urls]
-Original file line number
+Diff line change
@@ Expand Up / @@ -7,3 +7,5 @@ dependencies: @@
     - python=3.12
     - sphinx
     - furo
+    - spyrmsd
+    - rdkit