moleculekit.projections.metrictmscore module

class moleculekit.projections.metrictmscore.MetricTMscore(refmol, trajtmstr, reftmstr=None)

Bases: moleculekit.projections.projection.Projection

Calculates the TMscore of a set of trajectories to a reference structure

Parameters
  • refmol (Molecule object) – The reference Molecule to which we want to calculate the TMscore.

  • trajtmstr (str) – Atom selection string for the trajectories from which to calculate the TMscore. See more here

  • reftmstr (str, optional) – Atom selection string for the reference structure from which to calculate the TMscore. If None, it defaults to trajrmsdstr. See more here

  • centerstr (str, optional) – Atom selection string around which to center the wrapping of the trajectories. See more here

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