infer_elements

biotite.structure.infer_elements(atoms: AtomArray[N] | AtomArrayStack[M, N] | Sequence[str] | ndarray[tuple[N], dtype[str_]]) → ndarray[tuple[N], dtype[str_]] | ndarray[tuple[Any], dtype[str_]]

Infer the elements of atoms based on their atom name.

Parameters:

atomsAtomArray or AtomArrayStack or array-like of str

The atoms for which the elements should be inferred. Alternatively the atom names can be passed directly.

Returns:

elementsndarray, dtype=str

The inferred elements.

See also

create_atoms_names

The opposite of this function.

Examples

>>> print(infer_elements(atom_array)[:10])
['N' 'C' 'C' 'O' 'C' 'C' 'O' 'N' 'H' 'H']
>>> print(infer_elements(["CA", "C", "C1", "OD1", "HD21", "1H", "FE"]))
['C' 'C' 'C' 'O' 'H' 'H' 'FE']