stko.ConstructedMoleculeTorsionResults

class stko.ConstructedMoleculeTorsionResults(generator, mol)[source]

Bases: TorsionResults

Results class containing molecule torsions.

Methods

get_molecule

get_torsion_angles

get_torsion_infos

get_torsion_infos_by_building_block

Returns dictionary of torsions by building block.

get_torsions

Parameters:
  • generator (Generator)

  • mol (ConstructedMolecule)

get_molecule()
Return type:

Molecule

get_torsion_angles()
Return type:

Iterable[tuple[Torsion, float]]

get_torsion_infos()[source]
Return type:

Iterable[TorsionInfo]

get_torsion_infos_by_building_block()[source]

Returns dictionary of torsions by building block.

Return type:

dict[int | None, list[TorsionInfo]]

get_torsions()
Return type:

Iterable[Torsion]