Updates for RDKit changes

openforcefield · Oct 3, 2024 · 75da94a · 75da94a
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commit 75da94a
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Showing 2 changed files with 7 additions and 4 deletions.
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -24,8 +24,11 @@ dependencies:
   - openff-nagl-models ==0.3.0
     # Toolkit-specific
   - ambertools >=22
-    # https://github.com/rdkit/rdkit/issues/7221 and https://github.com/rdkit/rdkit/issues/7583
-  - rdkit !=2024.03.6,!=2024.03.5
+    # https://github.com/rdkit/rdkit/issues/7221
+    # https://github.com/rdkit/rdkit/issues/7583
+    # and a bad stub (causing mypy failure only)
+  - rdkit !=2024.03.6,!=2024.03.5,!=2024.03.4
+
   - openeye-toolkits
     # Test-only/optional/dev/typing
   - pytest

diff --git a/openff/toolkit/_tests/test_toolkits.py b/openff/toolkit/_tests/test_toolkits.py
@@ -193,8 +193,8 @@ def get_mini_drug_bank(toolkit_class, xfail_mols=None):
     "DrugBank_1962",
     "DrugBank_5043",
     "DrugBank_2519",
-    "DrugBank_7124",
-    "DrugBank_6865",
+    # "DrugBank_7124",  # same as below
+    # "DrugBank_6865",  # only after RDKit 2024.3 (possibly only 2024.3.3?)
 ]
 
 openeye_iupac_bad_stereo = [