stko.TorsionCalculator

class stko.TorsionCalculator[source]

Bases: object

Uses rdkit to extract all torsions in a molecule.

Note that the rdkit [1] function we use only outputs one torsion for each rotatable bond. We use the TorsionFingerprints.CalculateTorsionLists method.

Examples

import stk
import stko

# Create a molecule whose torsions we want to know.
mol1 = stk.BuildingBlock('CCCNCCCN')

# Create the calculator.
tc = stko.TorsionCalculator()

# Extract the torsions.
tc_results = tc.get_results(mol1)
for torsion, torsion_angle in tc_results.get_torsion_angles():
    atom_ids = torsion.get_atom_ids()

    # Can now do something with the torsion.

References

Methods

`calculate`
`get_results`	Calculate the torsions of mol.

calculate(mol)[source]

Parameters:: mol (Molecule)
Return type:: Generator

get_results(mol)[source]

Calculate the torsions of mol.

Parameters:: mol (Molecule) – The stk.Molecule whose torsions are to be calculated.
Returns:: The torsions of the molecule.
Return type:: TorsionResults