conda for CI testing v15

RomanoLab · Aug 7, 2024 · 407eeda · 407eeda
1 parent 5bdf592
commit 407eeda
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Showing 3 changed files with 28 additions and 28 deletions.
diff --git a/environment.yml b/environment.yml
@@ -32,5 +32,5 @@ dependencies:
   - scipy=1.7.1
   - tqdm=4.62.2
   - conda-forge::molfeat
-  - conda-forge::rdkit
+  - rdkit=="2024.03.3"
   - conda-forge::ipdb
diff --git a/tests/phecode_icd10_map_list_saaedits (1).xlsx b/tests/phecode_icd10_map_list_saaedits (1).xlsx
diff --git a/tests/test_chemical_featurizer.py b/tests/test_chemical_featurizer.py
@@ -128,30 +128,30 @@ def test_retrieve_dtxsid(self):
         )
 
 
-# class TestCreateVectorTable:
-
-#     def test_create_vector_table_original_chemical_ids_as_index(self):
-#         df_file_path = (
-#             "tests/example_vector_table_original_chemical_ids_as_index.pkl"
-#             if os.path.exists(
-#                 "tests/example_vector_table_original_chemical_ids_as_index.pkl"
-#             )
-#             else "example_vector_table_original_chemical_ids_as_index.pkl"
-#         )
-#         expected_output_df_original_chemical_ids_as_index = pd.read_pickle(df_file_path)
-#         assert create_vector_table(
-#             ["Hydroxychloroquine", "Warfarin"], molfeat_descriptors=["maccs", "erg"]
-#         ).equals(expected_output_df_original_chemical_ids_as_index)
-
-#     def test_create_vector_table_smiles_as_index(self):
-#         df_file_path = (
-#             "tests/example_vector_table_smiles_as_index.pkl"
-#             if os.path.exists("tests/example_vector_table_smiles_as_index.pkl")
-#             else "example_vector_table_smiles_as_index.pkl"
-#         )
-#         expected_output_df_smiles_as_index = pd.read_pickle(df_file_path)
-#         assert create_vector_table(
-#             ["Hydroxychloroquine", "Warfarin"],
-#             molfeat_descriptors=["maccs", "erg"],
-#             use_original_chemical_ids_for_df_index=False,
-#         ).equals(expected_output_df_smiles_as_index)
+class TestCreateVectorTable:
+
+    def test_create_vector_table_original_chemical_ids_as_index(self):
+        df_file_path = (
+            "tests/example_vector_table_original_chemical_ids_as_index.pkl"
+            if os.path.exists(
+                "tests/example_vector_table_original_chemical_ids_as_index.pkl"
+            )
+            else "example_vector_table_original_chemical_ids_as_index.pkl"
+        )
+        expected_output_df_original_chemical_ids_as_index = pd.read_pickle(df_file_path)
+        assert create_vector_table(
+            ["Hydroxychloroquine", "Warfarin"], molfeat_descriptors=["maccs", "erg"]
+        ).equals(expected_output_df_original_chemical_ids_as_index)
+
+    def test_create_vector_table_smiles_as_index(self):
+        df_file_path = (
+            "tests/example_vector_table_smiles_as_index.pkl"
+            if os.path.exists("tests/example_vector_table_smiles_as_index.pkl")
+            else "example_vector_table_smiles_as_index.pkl"
+        )
+        expected_output_df_smiles_as_index = pd.read_pickle(df_file_path)
+        assert create_vector_table(
+            ["Hydroxychloroquine", "Warfarin"],
+            molfeat_descriptors=["maccs", "erg"],
+            use_original_chemical_ids_for_df_index=False,
+        ).equals(expected_output_df_smiles_as_index)