pyscfad.gto.mole_lite.MoleLite.atom_pure_symbol

MoleLite.atom_pure_symbol(atm_id)

For the given atom id, return the standard symbol (striping special characters)

Parameters:

atm_id (int) – int 0-based

Return type:

str

Examples:

>>> mol.build(atom='H^2 0 0 0; H 0 0 1.1')
>>> mol.atom_pure_symbol(0)
H