Obabel

Implementation of RMSD using OpenBabel.

obabelRMSD(target, reference)

Bases: RMSDBase

Class to calculate RMSD using OpenBabel.

calculate(firstonly=True, save=False, minimize=False, output_filename=None)

Calculate RMSD between reference and target file using OpenBabel, Args: firstonly :if True, calculate the RMSD for the first structure only in the reference file. Default is True. save :if True Write the RMSD to a txt file. Default is False. minimize :if True Compute minimum RMSD. Default is False. output_filename : Output file name if save is true. Default is None. Returns: list of RMSD values