deephyper.contrib.mpnn.get_all_mol_feat

deephyper.contrib.mpnn.get_all_mol_feat

deephyper.contrib.mpnn.get_all_mol_feat(data, max_node, max_edge)[source]

Get molecular features for a whole dataset

Parameters
  • data (weave data) –

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

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