Commit c7fb417a authored by Joseph Gomes's avatar Joseph Gomes
Browse files

Update gdb7 tf fit_transform example

parent 3667521f

examples/gdb7/gdb7_tf.py

+1 −1
Original line number Diff line number Diff line
@@ -23,7 +23,7 @@ if os.path.exists(base_dir): 
os.makedirs(base_dir)



max_num_atoms = 23

featurizers = dc.feat.CoulombMatrixEig(max_num_atoms)

featurizers = dc.feat.CoulombMatrix(max_num_atoms)

input_file = "gdb7.sdf"

tasks = ["u0_atom"]

smiles_field = "smiles"

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