Commit 0882178f authored by peastman's avatar peastman
Browse files

Fixed errors

parent 47b28d7b

deepchem/feat/graph_features.py

+2 −2
Original line number Diff line number Diff line
@@ -634,8 +634,8 @@ class AtomicConvFeaturizer(ComplexNeighborListFragmentAtomicCoordinates): 
        dataset=dataset, epochs=1)



    for X, y, w in batch_generator:

      frag1_conv, frag2_conv, complex_conv = self.atomic_conv_model.predict_on_batch(

          X, outputs=layers_to_fetch)

      frag1_conv, frag2_conv, complex_conv = self.atomic_conv_model.predict_on_generator(

          [(X, y, w)], outputs=layers_to_fetch)

      concatenated = np.concatenate(

          [frag1_conv, frag2_conv, complex_conv], axis=1)

      atomic_conv_features.append(concatenated)

deepchem/models/keras_model.py

+2 −1
Original line number Diff line number Diff line
@@ -618,7 +618,8 @@ class KerasModel(Model): 
    a NumPy array of the model produces a single output, or a list of arrays

    if it produces multiple outputs

    """

    return self.predict_on_generator([(X, None, None)], transformers, outputs)

    dataset = NumpyDataset(X=X, y=None)

    return self.predict(dataset, transformers, outputs)



  def predict_uncertainty_on_batch(self, X, masks=50):

    """

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