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28 Mar 2024: The log likelihood of the model. property log_likelihood_test_p_value.

28 Mar 2024: Test whether the atom is part of a ring system. >>> atom = Atom() >>> atom.is_cyclic False. ... Test whether the bond is part of a ring system. property is_rotatable.

28 Mar 2024: He added: “This approach is unimplementable in many parts of the world for economic and social reasons, resulting in considerable animal suffering and economic losses from lost productivity, alongside an increased ... countries, the United Kingdom,

28 Mar 2024: tests', 'csp', 'testdata',. 'Axitinib_00001.CIF') >>> p=Prediction.from_cif(cif_file) >>> len(p.molecule.atoms) 46 >>> p.classification_energy_relative 0.0 >>> p.optimisation_energy_model 'Force Field' >>>

28 Mar 2024: with ccdc.utilities.HTMLReport(file_name=’output.html’, title=’Example Report’,. ccdc_header=True, append=False, embed_images=False) as report:. report.write_section_header(‘Headline’) report.write(‘Test content’).

28 Mar 2024: API tests are dependent on a specific CSD version being present, that may not match what the user has, may be skipped. ... There is a new method, ccdc.search.Search.Settings.test() which will determine whether anor ccdc.molecule.Molecule satisfies the

28 Mar 2024: We can't use a location relative to this file as it may have been installed to a location that is entirely separate from the test files. ''' ... is not present.''' try: _get_csd_dir_content() except RuntimeError as e: return pytest.mark.skip("Test

28 Mar 2024: No tests are performed to check for over-writing of files when calling write.

28 Mar 2024: docs] def test(self, argument): '''Test that the argument satisfies the requirements of the settings instance. ... RuntimeError, TypeError): return False return CSDSQLDatabaseLib.test_molecule_settings_constraints( self._settings, argument._molecule ).

28 Mar 2024: sf][i] # m = dockmols[sf][i] for key, value in d.attributes.items(): test = re_RMSD.match(key) if test: table[key] = value test_fitness = re_FITNESS.match(key) if ... default=5, dest='ntests', help='The number of parallel test runs to attempt') parser.add