Force no oechem

openfe/protocols/openmm_rfe/equil_rfe_methods.py

@@ -51,6 +51,7 @@
     system_validation, settings_validation, system_creation
 )
 from . import _rfe_utils
+from ...utils import without_oechem_backend
 
 logger = logging.getLogger(__name__)
 logger.setLevel(logging.INFO)
@@ -679,7 +680,9 @@ def run(self, *, dry=False, verbose=True,
     def _execute(
         self, ctx: gufe.Context, **kwargs,
     ) -> dict[str, Any]:
-        outputs = self.run(scratch_basepath=ctx.scratch, shared_basepath=ctx.shared)
+        with without_oechem_backend():
+            outputs = self.run(scratch_basepath=ctx.scratch,
+                               shared_basepath=ctx.shared)
 
         return {
             'repeat_id': self._inputs['repeat_id'],

openfe/tests/utils/test_remove_oechem.py

@@ -0,0 +1,17 @@
+# This code is part of OpenFE and is licensed under the MIT license.
+# For details, see https://github.com/OpenFreeEnergy/openfe
+from openfe.utils import without_oechem_backend
+from openff.toolkit import GLOBAL_TOOLKIT_REGISTRY, OpenEyeToolkitWrapper
+
+
+def test_remove_oechem():
+    original_tks = GLOBAL_TOOLKIT_REGISTRY.registered_toolkits
+    original_n_tks = len(GLOBAL_TOOLKIT_REGISTRY.registered_toolkits)
+
+    with without_oechem_backend():
+        for tk in GLOBAL_TOOLKIT_REGISTRY.registered_toolkits:
+            assert not isinstance(tk, OpenEyeToolkitWrapper)
+    assert len(GLOBAL_TOOLKIT_REGISTRY.registered_toolkits) == original_n_tks
+    for ref_tk, tk in zip(original_tks,
+                          GLOBAL_TOOLKIT_REGISTRY.registered_toolkits):
+        assert isinstance(tk, type(ref_tk))

openfe/utils/__init__.py

@@ -3,3 +3,4 @@
 
 from . import custom_typing
 from .optional_imports import requires_package
+from .remove_oechem import without_oechem_backend

openfe/utils/remove_oechem.py

@@ -0,0 +1,28 @@
+# This code is part of OpenFE and is licensed under the MIT license.
+# For details, see https://github.com/OpenFreeEnergy/openfe
+from openff.toolkit import GLOBAL_TOOLKIT_REGISTRY, OpenEyeToolkitWrapper
+from openff.toolkit.utils.toolkit_registry import ToolkitUnavailableException
+
+from contextlib import contextmanager
+
+
+@contextmanager
+def without_oechem_backend():
+    """For temporarily removing oechem from openff's toolkit registry"""
+    current_toolkits = [type(tk)
+                        for tk in GLOBAL_TOOLKIT_REGISTRY.registered_toolkits]
+
+    try:
+        GLOBAL_TOOLKIT_REGISTRY.deregister_toolkit(OpenEyeToolkitWrapper())
+    except ToolkitUnavailableException:
+        pass
+
+    try:
+        yield None
+    finally:
+        # this is order dependent; we want to prepend OEChem back to first
+        while GLOBAL_TOOLKIT_REGISTRY.registered_toolkits:
+            GLOBAL_TOOLKIT_REGISTRY.deregister_toolkit(
+                GLOBAL_TOOLKIT_REGISTRY.registered_toolkits[0])
+        for tk in current_toolkits:
+            GLOBAL_TOOLKIT_REGISTRY.register_toolkit(tk)