rmsd

maize.utilities.chem.chem.rmsd(mol: Isomer, ref: Isomer) → ndarray[Any, dtype[float32]]

Calculate the unaligned root-mean-square deviation between all conformers of an isomer and a reference molecule.

Parameters:

• mol – Molecule in the form of an Isomer

• ref – Reference molecule

Returns:

RMSDs for all conformers

Return type:

NDArray[np.float32]