get_tm_attributes

get_tm_attributes(tm_mol, n_ltype, n_xtype, n_electrons=18)

Compute possible oxidation states, formal charges, and electron counts for a transition metal center.

Parameters:

• tm_mol (rdkit.Chem.rdchem.Mol) – RDKit molecule containing only the transition metal atom.

• n_ltype (int) – Number of L-type connectors (neutral ligands).

• n_xtype (int) – Number of X-type connectors (anionic ligands).

• n_electrons (int, optional, default=18) – Target electron count.

Returns:

• oxidation_states (list of int) – List of possible oxidation states for the metal.

• charges (numpy.ndarray) – Array of formal charges corresponding to each oxidation state.

• electron_counts (numpy.ndarray) – Array of electron counts corresponding to each oxidation state.