dgl.data.chem.CanonicalBondFeaturizer

class dgl.data.chem.CanonicalBondFeaturizer(**kwargs)[source]

A default featurizer for bonds.

The bond features include: * One hot encoding of the bond type. The supported bond types include

SINGLE, DOUBLE, TRIPLE, AROMATIC.
  • Whether the bond is conjugated..
  • Whether the bond is in a ring of any size.
  • One hot encoding of the stereo configuration of a bond. The supported bond stereo configurations include STEREONONE, STEREOANY, STEREOZ, STEREOE, STEREOCIS, STEREOTRANS.

We assume the resulting DGLGraph will be created with :func:`smiles_to_bigraph` without self loops.

__init__(**kwargs)

Methods

__init__(**kwargs)
feat_size(feat_name) Get the feature size for feat_name.