drugforge.docking.analysis.write_all_rmsds_to_reference

drugforge.docking.analysis.write_all_rmsds_to_reference(ref_mol: openeye.oechem.OEGraphMol, docked_mols: [openeye.oechem.OEGraphMol], output_dir: Path, compound_id)[source]

Calculates the RMSD between a reference molecule and a list of docked molecules, and saves the results to a .npy file.

Parameters:

  • ref_mol (oechem.OEGraphMol) – The reference molecule, for which the RMSD is calculated.

  • docked_mols ([oechem.OEGraphMol]) – A list of docked molecules, for which the RMSD is calculated with respect to the reference molecule.

  • output_dir (Path) – The directory where the output file will be saved.

  • compound_id (str) – A unique identifier for the compound being analyzed, used as the name of the output file.

Return type:

None