moleculekit.projections.metrictmscore module#

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

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.