stko.ZMatrix

class stko.ZMatrix[source]

Bases: object

Converter for stk.Molecule to Z-Matrix.

Examples

The Z-matrix is returned as a string.

import stk
import stko

bb1 = stk.BuildingBlock('NCCNCCN')

zmatrix = stko.ZMatrix().get_zmatrix(bb1)

Methods

get_zmatrix

Get Z-matrix of a molecule.
get_zmatrix(molecule)[source]

Get Z-matrix of a molecule.

Parameters:

molecule (Molecule) – Molecule to convert.

Returns:

The Z-matrix of the molecule. Distances in Angstrom, angles and torsions in degrees.

Return type:

str