stko.get_torsion_info_angles

stko.get_torsion_info_angles(mol, torsion_info)[source]

Get the angles for torsion_info in mol.

The first angle returned is torsion angle in the stk.ConstructedMolecule. The second angle returned is torsion angle in the stk.BuildingBlock.

A stko.MatchedTorsionCalculator should yield torsions such that the two angles returned are the same.

Parameters:

mol (ConstructedMolecule) – The molecule for which angles are computed.
torsion_info (TorsionInfo) – Specifies the torsion for which angles will be computed.

Returns:

The angle and the bb_angle in degrees.

Return type:

tuple[float, float | None]