drugforge.docking.analysis.calculate_rmsd_openeye

drugforge.docking.analysis.calculate_rmsd_openeye(reference_ligand: openeye.oechem.OEGraphMol, docked_ligand: openeye.oechem.OEGraphMol) → float

Calculate the root-mean-square deviation (RMSD) between the coordinates of two OpenEye molecules. The OEMol or OEGraphMol objects are converted to coordinates using the .GetCoords() method and then oechem.OERMSD is used.

Parameters:

• reference_ligand (oechem.OEMol or oechem.OEGraphMol) – The reference molecule to which the docked molecule is compared.

• docked_ligand (oechem.OEMol or oechem.OEGraphMol) – The docked molecule to be compared to the reference molecule.

Returns:

The RMSD between the two molecules’ coordinates, with hydrogens excluded.

Return type:

float