Commit 1797c11f authored by ZHENQIN WU's avatar ZHENQIN WU
Browse files

yapfed

parent b631fd3a

deepchem/feat/graph_features.py

+2 −1
Original line number Diff line number Diff line
@@ -173,7 +173,8 @@ def atom_features(atom, bool_id_feat=False, explicit_H=False): 
        ]) + [atom.GetIsAromatic()]

    # In case of explicit hydrogen(QM8, QM9), avoid calling `GetTotalNumHs`

    if not explicit_H:

      results = results + one_of_k_encoding_unk(atom.GetTotalNumHs(), [0, 1, 2, 3, 4])

      results = results + one_of_k_encoding_unk(atom.GetTotalNumHs(),

                                                [0, 1, 2, 3, 4])



    return np.array(results)

deepchem/nn/weave_layers.py

+2 −2
Original line number Diff line number Diff line
@@ -171,8 +171,8 @@ class WeaveLayer(Layer): 
          tf.stack([atom_features] * max_atoms, axis=1)

      ], 3)

      AP_combine_t = tf.transpose(AP_combine, perm=[0, 2, 1, 3])

      AP = tf.tensordot(AP_combine + AP_combine_t, self.W_AP,

                        [[3], [0]]) + self.b_AP

      AP = tf.tensordot(AP_combine + AP_combine_t, self.W_AP, [[3], [0]

                                                              ]) + self.b_AP

      AP = self.activation(AP)

      PP = tf.tensordot(pair_features, self.W_PP, [[3], [0]]) + self.b_PP

      PP = self.activation(PP)

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