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) – The reference Molecule to which we want to calculate the TMscore.
trajtmstr (str | ndarray) – Atom selection for the trajectories from which to calculate the TMscore (a selection string, boolean mask, or integer index array). See more here
reftmstr (str | ndarray | None) – Atom selection for the reference structure from which to calculate the TMscore (a selection string, boolean mask, or integer index array). If None, it defaults to trajtmstr. See more here

getMapping(mol)#

Returns the description of each projected dimension.

Parameters:: mol (Molecule) – 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.