xnn.common.models.charge_solve.ION_CHARGES

xnn.common.models.charge_solve.ION_CHARGES = {'Ba': 2, 'Br': -1, 'Ca': 2, 'Cl': -1, 'Cs': 1, 'F': -1, 'I': -1, 'K': 1, 'Li': 1, 'Mg': 2, 'Na': 1, 'Rb': 1, 'Sr': 2, 'Zn': 2}

each of these atoms is its own fragment with this charge; every other fragment is neutral unless the structure carries a fragment_charges label

Type:

formal charges of the monatomic ions a fragment solve knows by default