moleculekit.projections.metricgyration module

class moleculekit.projections.metricgyration.MetricGyration(atomsel)

Bases: moleculekit.projections.projection.Projection

Creates a MetricGyration object that calculates the radius of gyration (ROG) of a molecule.

Parameters

atomsel (str) – Atom selection string for the atoms whose ROG we want to calculate. See more here

Returns

metr

Return type

MetricGyration object

getMapping(mol)

Returns the description of each projected dimension.

Parameters

mol (Molecule object) – A Molecule object which will be used to calculate the descriptions of the projected dimensions.

Returns

map – A DataFrame containing the descriptions of each dimension

Return type

DataFrame object

project(mol)

Project molecule.

Parameters

mol (Molecule) – A Molecule object to project.

Returns

data – An array containing the projected data.

Return type

np.ndarray