stko.TorsionInfo

class stko.TorsionInfo(torsion, building_block, building_block_id, building_block_torsion)[source]

Bases: object

Holds additional info about ConstructedMoleculeTorsioned torsions.

Parameters:

  • torsion (Torsion) – The torsion about which information is held.

  • building_block (Molecule | None) – The building block from which this torsion originates. Can be None, if the atoms that make up the torsion did not come from a single building block.

  • building_block_id (int | None) – A unique id for each stk.Molecule placed during the construction of the ConstructedMolecule. As a single stk.Molecule can be placed multiple times during construction, the building_block_id allows the user to distinguish between each placement. Can be Can be None, if the atoms that make up the torsion did not come from a single building block.

  • building_block_torsion (Torsion | None) – The building block torsion from which this torsion originates. Can be None, if the atoms that make up the torsion did not come from a single building block.

Methods

get_building_block

get_building_block_id

get_building_block_torsion

Torsion of atoms in building block.

get_torsion

Torsion of atoms in constructed molecule.
get_building_block()[source]
Return type:

Molecule | None

get_building_block_id()[source]
Return type:

int | None

get_building_block_torsion()[source]

Torsion of atoms in building block.

Return type:

Torsion | None

get_torsion()[source]

Torsion of atoms in constructed molecule.

Return type:

Torsion