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openforcefield · Oct 7, 2024 · 0934011 · 0934011
1 parent abd6d7c
commit 0934011
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Showing 2 changed files with 11 additions and 3 deletions.
diff --git a/openff/qcsubmit/_tests/results/test_results.py b/openff/qcsubmit/_tests/results/test_results.py
@@ -26,7 +26,11 @@
     TorsionDriveResultCollection,
 )
 from openff.qcsubmit.results.filters import ResultFilter
-from openff.qcsubmit.results.results import MissingCMILESWarning, TorsionDriveResult, _BaseResultCollection
+from openff.qcsubmit.results.results import (
+    MissingCMILESWarning,
+    TorsionDriveResult,
+    _BaseResultCollection,
+)
 from openff.qcsubmit.utils import _CachedPortalClient, portal_client_manager
 
 from . import (

diff --git a/openff/qcsubmit/results/results.py b/openff/qcsubmit/results/results.py
@@ -330,7 +330,9 @@ def from_datasets(
                         "canonical_isomeric_explicit_hydrogen_mapped_smiles"
                     )
                 if not cmiles:
-                    warnings.warn(f"MISSING CMILES! entry = {entry_name}", MissingCMILESWarning)
+                    warnings.warn(
+                        f"MISSING CMILES! entry = {entry_name}", MissingCMILESWarning
+                    )
                     continue
 
                 inchi_key = entry.attributes.get("fixed_hydrogen_inchi_key")
@@ -479,7 +481,9 @@ def from_datasets(
                         "canonical_isomeric_explicit_hydrogen_mapped_smiles"
                     )
                 if not cmiles:
-                    warnings.warn(f"MISSING CMILES! entry = {entry_name}", MissingCMILESWarning)
+                    warnings.warn(
+                        f"MISSING CMILES! entry = {entry_name}", MissingCMILESWarning
+                    )
                     continue
 
                 inchi_key = entry.attributes.get("fixed_hydrogen_inchi_key")