determine_bonds_mda#
- determine_bonds_mda(mol, verbose=False)[source]#
Determine bond orders with MDAnalysis, or None if failed.
- Parameters:
mol (rdkit.Chem.Mol) – RDKit molecule that needs to be updated
verbose (bool, optional, default=False) – If True and an error in bond determination occurs, the primary traceback is printed.
- Returns:
mol – New RDKit molecule from mdanalysis determination of bond orders. Note that atom properties may have been lost. Returns None if bond determination failed.
- Return type:
rdkit.Chem.Mol