stko.ShapeCalculator

class stko.ShapeCalculator

Bases: object

Calculates shape measures of a molecule.

Uses rdkit 3D Descriptors [1] module to calculate all measures.

Examples

import stk
import stko

bb1 = stk.BuildingBlock('C1CCCCC1')
shape_calc = stko.ShapeCalculator()
shape_results = shape_calc.get_results(bb1)
eccentricity  = shape_results.get_eccentricity()

References

[1]

https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html

Methods

calculate
get_results	Calculate the shape measures of mol.

calculate(mol)

Parameters:

mol (Molecule)

Return type:

Iterable[dict]

get_results(mol)

Calculate the shape measures of mol.

Parameters:

mol (Molecule) – The stk.Molecule whose energy is to be calculated.

Returns:

The shape measures of the molecule.

Return type:

ShapeResults