Search

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: 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

28 Mar 2024: from ccdc.utilities import _test_output_dir >>> tempdir = _test_output_dir(). Let us also get a testosterone molecule out of the CSD. >>> ... With any of these substructures, a test may be made that a particular atom matches an atom of the substructure,

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: We can use the CavityDatabase API to construct a test database:. >>>

28 Mar 2024: Navigation. ». Index. A. B. C. ccdc.cavity. ccdc.conformer. ccdc.crystal. ccdc.csp.csd_landscape_generator. ccdc.csp.database. ccdc.csp.prediction. ccdc.descriptors. ccdc.diagram. ccdc.docking. ccdc.interaction. ccdc.molecule. ccdc.morphology.

27 Mar 2024: the principles of stewardship in John Wesley’s economics will help inform The Methodist Church’s strategy and interventions on poverty reduction in the Gambia.

28 Mar 2024: For speed in running this test this has been reduced to 50, which is rather minimal.

28 Mar 2024: of this conformation in the CSD.""" self.identifier = hit.identifier self.count = 1 self.mol = hit.molecule self.atoms = hit.match_atoms() def matches(self, hit, tolerance): """Test whether a hit ... 1) (0, 2)" # A pair of planes --plane-angle "PLANE1

28 Mar 2024: 0: # match the atoms to the molecule atoms_to_test = [] for j in range(molecule_subset.natoms()): # To replicate the comparison using numpy.allclose() we use, # for all atom pairs: # ... y()) and abs(at.coordinates.z - o.z()) <= 1.e-8 1.e-5 abs(o.z()): #