resolve conflict for merging

TieuLongPhan · Dec 9, 2024 · 110c5f9 · 110c5f9
2 parents 9feecea + af0dc37
commit 110c5f9
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diff --git a/Test/SynITS/test_its_extraction.py b/Test/SynITS/test_its_extraction.py
@@ -85,6 +85,21 @@ def test_unsanitize_smiles(self):
         self.assertEqual(len(its_true["ITSGraph"][2].nodes()), 2)
         self.assertEqual(len(its_false["ITSGraph"][2].nodes()), 4)
 
+    def test_unsanitize_smiles(self):
+        test_2 = {
+            "R_ID": "R_1",
+            "Map": "[CH2:1]=[CH2:2].[H:3][H:4]>>[CH2:1]([H:3])[CH2:2]([H:4])",
+        }
+        its_true, _ = ITSExtraction.process_mapped_smiles(test_2, ["Map"])
+        its_false, _ = ITSExtraction.process_mapped_smiles(
+            test_2, ["Map"], sanitize=False
+        )
+        self.assertNotEqual(
+            len(its_true["ITSGraph"][2].nodes()), len(its_false["ITSGraph"][2].nodes())
+        )
+        self.assertEqual(len(its_true["ITSGraph"][2].nodes()), 2)
+        self.assertEqual(len(its_false["ITSGraph"][2].nodes()), 4)
+
 
 if __name__ == "__main__":
     unittest.main()
diff --git a/syntemp/SynITS/its_extraction.py b/syntemp/SynITS/its_extraction.py
@@ -94,6 +94,15 @@ def process_mapped_smiles(
         - symbol (str): The symbol used to separate reactants and products in the
         reaction SMILES string. Defaults to '>>'.
         - sanitize (bool): Whether to sanitize the molecule(s).
+        - id_column (str): The name of the column in the dataframe that contains the
+        reaction ID. Defaults to 'R-id'.
+        - ignore_aromaticity (bool): Whether to ignore aromaticity in the reaction
+        graphs. Defaults to False.
+        - confident_mapper (str): The name of the mapper that was used to generate the
+        reaction graphs. Defaults to 'graphormer'.
+        - symbol (str): The symbol used to separate reactants and products in the
+        reaction SMILES string. Defaults to '>>'.
+        - sanitize (bool): Whether to sanitize the molecule(s).
 
         Returns:
         - Dict[str, any]: A dictionary containing graph representations for each reaction
@@ -217,6 +226,13 @@ def parallel_process_smiles(
         Defaults to 'graphormer'.
         - symbol (str): The symbol to use if the check_method is 'RC'. Defaults to '>>'.
         - sanitize (bool): Whether to sanitize the molecule(s). Defaults to True.
+        - export_full (bool): Whether to export the full results. Defaults to False.
+        - ignore_aromaticity (bool): Whether to ignore aromaticity in the graph.
+        Defaults to False.
+        - confident_mapper (str): The mapper name to use if the check_method is 'RC'.
+        Defaults to 'graphormer'.
+        - symbol (str): The symbol to use if the check_method is 'RC'. Defaults to '>>'.
+        - sanitize (bool): Whether to sanitize the molecule(s). Defaults to True.
 
         Returns:
         - List[Dict[str, any]]: A list of dictionaries containing graph representations