Commit e8d4765b authored by Bharath Ramsundar's avatar Bharath Ramsundar
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parent b66503dd
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+4 −3
Original line number Diff line number Diff line
@@ -114,7 +114,7 @@ def safe_index(l, e):
    return len(l)


class GraphConvConstants(enum.Enum):
class GraphConvConstants(object):
  """Allowed Atom Types."""
  possible_atom_list = [
      'C', 'N', 'O', 'S', 'F', 'P', 'Cl', 'Mg', 'Na', 'Br', 'Fe', 'Ca', 'Cu',
@@ -690,9 +690,10 @@ class WeaveFeaturizer(MolecularFeaturizer):
    # If uses use_chirality
    self.use_chirality = use_chirality
    if self.use_chirality:
      self.bt_len = GraphConvConstants.bond_fdim_base + len(possible_bond_stereo)
      self.bt_len = int(
          GraphConvConstants.bond_fdim_base) + len(possible_bond_stereo)
    else:
      self.bt_len = GraphConvConstants.bond_fdim_base
      self.bt_len = int(GraphConvConstants.bond_fdim_base)

  def _featurize(self, mol):
    """Encodes mol as a WeaveMol object."""
+0 −4
Original line number Diff line number Diff line
@@ -430,10 +430,6 @@ class DAGModel(KerasModel):
      if dropout is None or dropout == 0.0:
        raise ValueError('Dropout must be included to predict uncertainty')

    ############################################
    print("self.dropout")
    print(self.dropout)
    ############################################
    # Build the model.

    atom_features = Input(shape=(self.n_atom_feat,))