stko.molecule_analysis.ConstructedAnalyser

class stko.molecule_analysis.ConstructedAnalyser

Bases: object

Analyses geometry of building blocks in constructed molecules.

Warning

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

Methods

get_building_block_atom_ids	Get the centroids of all building blocks.
get_building_block_centroids	Get the centroids of all building blocks.

get_building_block_atom_ids(molecule)

Get the centroids of all building blocks.

Parameters:

molecule (ConstructedMolecule) – Molecule to analyse.

Return type:

dict[int | None, list[int]]

get_building_block_centroids(molecule)

Get the centroids of all building blocks.

Parameters:

molecule (ConstructedMolecule) – Molecule to analyse.

Return type:

dict[int | None, ndarray]