Merge pull request #241 from mims-harvard/oracle_bug

test list as well

tdc/test/test_oracles.py

@@ -38,6 +38,26 @@ def test_jnk3(self):
         x = oracle('C[C@@H]1CCN(C(=O)CCCc2ccccc2)C[C@@H]1O')
         assert abs(x - 0.01) < 0.0001
 
+    def test_list_single(self):
+        from tdc import Oracle
+
+        oracle = Oracle(name='GSK3B')
+
+        x = oracle(['CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1'])
+        assert abs(x[0] - 0.03) < 0.0001
+
+    def test_list_multi(self):
+        from tdc import Oracle
+
+        oracle = Oracle(name='JNK3')
+
+        x = oracle(['CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1', \
+    'CCNC(=O)c1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)c(C)c1', \
+    'C[C@@H]1CCN(C(=O)CCCc2ccccc2)C[C@@H]1O'])
+        assert abs(x[0] - 0.01) < 0.0001
+        assert abs(x[1] - 0.0) < 0.0001
+        assert abs(x[2] - 0.01) < 0.0001
+
     # def tearDown(self):
     #     print(os.getcwd())
     #     shutil.rmtree(os.path.join(os.getcwd(), "data"))