deephyper.contrib.mpnn.get_mol_feature

deephyper.contrib.mpnn.get_mol_feature

deephyper.contrib.mpnn.get_mol_feature(mol, max_node, max_edge)[source]

Get molecular features for an rdkit molecule

Parameters
  • mol (rdkit molecule) –

  • max_node (int) – maximum number of nodes in a dataset

  • max_edge (int) – maximum number of edges in a dataset