stko.molecule_analysis.DecomposeMOC

class stko.molecule_analysis.DecomposeMOC[source]

Bases: object

Decompose a metal-organic cage to obtain its organic building blocks.

Warning

This code is only present in the latest versions of stko that require Python 3.11!

Methods

decompose

Decompose a MOC into ligands by deleting specific metal atoms.
decompose(molecule, metal_atom_nos)[source]

Decompose a MOC into ligands by deleting specific metal atoms.

Parameters:

  • molecule (Molecule) – The molecule to decompose.

  • metal_atom_nos (tuple[int]) – The atomic numbers to delete. Can be a tuple of one or any element on periodic table.

Returns:

The ligands as distinct, connected molecules.

Return type:

tuple[Molecule, …]