Commit 3906f2ec authored by Vignesh's avatar Vignesh
Browse files

Yapf & sample size change

parent 3f8be5df

deepchem/models/tensorgraph/models/symmetry_function_regression.py

+2 −1
Original line number Diff line number Diff line
@@ -218,7 +218,8 @@ class ANIRegression(TensorGraph): 
      flags = np.sign(np.array(X[:upper_lim, :, 0]))

      atom_flags = np.stack([flags]*self.max_atoms, axis=2)*\

          np.stack([flags]*self.max_atoms, axis=1)

      feed_dict[self.atom_flags] = atom_flags.reshape(-1, self.max_atoms * self.max_atoms)

      feed_dict[self.atom_flags] = atom_flags.reshape(

          -1, self.max_atoms * self.max_atoms)

      atom_numbers = np.array(X[:upper_lim, :, 0], dtype=int)

      feed_dict[self.atom_numbers] = atom_numbers

      atom_feats = np.array(X[:upper_lim, :, :], dtype=float)

deepchem/models/tensorgraph/tests/test_estimators.py

+1 −1
Original line number Diff line number Diff line
@@ -467,7 +467,7 @@ class TestEstimators(unittest.TestCase): 
    input_file = os.path.join(current_dir, "example_DTNN.mat")

    dataset = loadmat(input_file)



    num_vals_to_use = 5

    num_vals_to_use = 20



    np.random.seed(123)

    X = dataset['X'][:num_vals_to_use]

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