tet fix: akali metals not moved in agents lst

sustainable-processes · Apr 14, 2023 · f210b44 · f210b44
1 parent 38483e3
commit f210b44
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Showing 2 changed files with 4 additions and 5 deletions.
diff --git a/orderly/extract/defaults.py b/orderly/extract/defaults.py
@@ -37,7 +37,6 @@ def has_transition_metal(smiles: SMILES) -> bool:
     return False
 
 
-
 def get_molecule_replacements() -> Dict[MOLECULE_IDENTIFIER, SMILES]:
     """
     Returns a dictionary mapping common representations of molecules (particularly catalysts) to a canonical representation.

diff --git a/tests/test_extract.py b/tests/test_extract.py
@@ -6,7 +6,7 @@
 
 from orderly.types import YIELD, MANUAL_REPLACEMENTS_DICT
 
-REPETITIONS = 3
+REPETITIONS = 1
 SLOW_REPETITIONS = 1
 
 
@@ -478,10 +478,10 @@ def test_time_extractor(
             ["O=C([O-])[O-]", "[Cs+]"],
             None,
             [
-                "[Cs+]",
                 "[Pd]",
                 "O=C(/C=C/c1ccccc1)/C=C/c1ccccc1",
                 "O=C([O-])[O-]",
+                "[Cs+]",
                 "c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1",
             ],
             [],
@@ -653,10 +653,10 @@ def test_match_yield_with_product(
             False,
             ["CC(C)N1CCNCC1", "CCOC(=O)c1cnc2cc(OCC)c(Br)cc2c1Nc1ccc(F)cc1F"],
             [
-                "[Cs+]",
                 "[Pd]",
                 "O=C(/C=C/c1ccccc1)/C=C/c1ccccc1",
                 "O=C([O-])[O-]",
+                "[Cs+]",
                 "c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1",
             ],
             [],
@@ -679,7 +679,7 @@ def test_match_yield_with_product(
                 "SCc1ccccc1",
                 "O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]",
             ],
-            ["[Na+]", "[H-]"],
+            ["[H-]", "[Na+]"],
             [],
             ["C1CCOC1"],
             [],
-Original file line number
+Diff line change
@@ Expand Up / @@ -37,7 +37,6 @@ def has_transition_metal(smiles: SMILES) -> bool: @@
         return False
     def get_molecule_replacements() -> Dict[MOLECULE_IDENTIFIER, SMILES]:
         """
         Returns a dictionary mapping common representations of molecules (particularly catalysts) to a canonical representation.
@@ Expand Down @@