molsym.symmetrize

molsym.symmetrize(mol_in, asym_tol=0.05)

Symmetrizes a molecule to a detectable low tolerance point group. Constructs a molsym.Symtext for mol_in with tolerance asym_tol. The atoms are then projected onto the symmetry elements in the Symtext. The tolerance of the returned molecule is set to 1e-12.

Parameters:

• mol_in (molsym.Molecule) – Molecule to be symmetrized.

• asym_tol (float) – Tolerance for asymmetry in mol_in, default is 0.05

Returns:

Symmetrized molecule

Return type:

molsym.Molecule