Add test_data.csv

test_data.csv

@@ -0,0 +1,685 @@
+smiles,u0_atom
+[H]N(C(=O)N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],-1633.9
+[H]N1C([H])([H])C1([H])C#CC#N,-1211.76
+[H]C#C[H],-404.88
+[H]C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])[H],-1601.6
+[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])N([H])[H],-1655.68
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+[H][N][C]1N([H])C([H])=C([H])C1([H])[H],-1247.32
+[H]OC1([H])C([H])([H])C1([H])C#N,-1159.21
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