def test_get_rmsd(self): mm = MoleculeMatcher() mol1 = BabelMolAdaptor.from_file(os.path.join(test_dir, "t3.xyz")).pymatgen_mol mol2 = BabelMolAdaptor.from_file(os.path.join(test_dir, "t4.xyz")).pymatgen_mol self.assertEqual('{0:7.3}'.format(mm.get_rmsd(mol1, mol2)), "0.00488")
def test_get_rmsd(self): mm = MoleculeMatcher() mol1 = Molecule.from_file(os.path.join(test_dir, "t3.xyz")) mol2 = Molecule.from_file(os.path.join(test_dir, "t4.xyz")) self.assertEqual('{0:7.3}'.format(mm.get_rmsd(mol1, mol2)), "0.00488")