make_mol_graph
- emmet.core.utils.make_mol_graph(mol, critic_bonds=None)
Construct a MoleculeGraph using OpenBabelNN with metal_edge_extender and (optionally) Critic2 bonding information.
This bonding scheme was used to define bonding for the Lithium-Ion Battery Electrolyte (LIBE) dataset (DOI: 10.1038/s41597-021-00986-9)
- Parameters:
mol (
Molecule) – Molecule to be converted to MoleculeGraphcritic_bonds (
list[list[int]] |None) – (optional) List of lists [a, b], where a and b are atom indices (0-indexed)
- Return type:
MoleculeGraph- Returns:
mol_graph, a MoleculeGraph