centroid

biotite.structure.centroid(atoms: Coord[N] | MultiCoord[M, N]) → ndarray[tuple[XYZ], dtype[floating]] | ndarray[tuple[M, XYZ], dtype[floating]]

Measure the centroid of a structure.

Parameters:

atomsndarray or AtomArray or AtomArrayStack

The structures to determine the centroid from. Alternatively an ndarray containing the coordinates can be provided.

Returns:

centroidfloat or ndarray

The centroid of the structure(s). ndarray is returned when an AtomArrayStack is given (centroid for each model).

Gallery

Visualization of Watson-Crick base pairs

Visualization of Watson-Crick base pairs

Enumeration of alkane isomers

Enumeration of alkane isomers

Docking a ligand to a receptor

Docking a ligand to a receptor