temporary save

                   bond.GetIsConjugated(),

                   bond.IsInRing()])

def pair_features(mol, canon_adj_list):

  features = np.zeros((mol.GetNumAtoms(), mol.GetNumAtoms(), 12))

  for a1 in mol.GetAtoms():

    a1_id = a1.GetIdx()

    for a2 in mol.GetAtoms():

      a2_id = a2.GetIdx()

      if a2_id in canon_adj_list[a1_id]:

        bt = bond_features(mol.GetBondBetweenAtoms(a1_id, a2_id))

  return np.array([bt == Chem.rdchem.BondType.SINGLE,

                   bt == Chem.rdchem.BondType.DOUBLE,

                   bt == Chem.rdchem.BondType.TRIPLE,

                   bt == Chem.rdchem.BondType.AROMATIC,

                   bond.GetIsConjugated(),

                   bond.IsInRing()])

class ConvMolFeaturizer(Featurizer):

  name = ['conv_mol']

      canon_adj_list[edge[1]].append(edge[0])

    return ConvMol(nodes, canon_adj_list)

class WeaveFeaturizer(Featurizer):

  name = ['weave_mol']

  def __init__(self):

    # Since ConvMol is an object and not a numpy array, need to set dtype to

    # object.

    self.dtype = object

  def _featurize(self, mol):

    """Encodes mol as a ConvMol object."""

    # Atom features

    idx_nodes = [(a.GetIdx(), atom_features(a)) for a in mol.GetAtoms()]

    idx_nodes.sort()  # Sort by ind to ensure same order as rd_kit

    idx, nodes = list(zip(*idx_nodes))

    # Stack nodes into an array

    nodes = np.vstack(nodes)

    # Get bond lists with reverse edges included

    edge_list = [(b.GetBeginAtomIdx(), b.GetEndAtomIdx()) for b in mol.GetBonds()]

    # Get canonical adjacency list

    canon_adj_list = [[] for mol_id in range(len(nodes))]

    for edge in edge_list:

      canon_adj_list[edge[0]].append(edge[1])

      canon_adj_list[edge[1]].append(edge[0])

    pairs = pair_features(mol, canon_adj_list)

    return ConvMol(nodes, canon_adj_list)

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