Search

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: 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: The Researchfish submission for 2024 has now closed for the main funders and we would like to thank all researchers, administrative staff and node administrators for their part in a successful submission process this year. If you have any remaining

28 Mar 2024: The CSD Python API test package is available from the CSD Software Portfolio download page.

28 Mar 2024: web accessible CSD tools and services, WebCSD, CSD sketchers, CSD data files, CSD data updates, the CSD database, sub-files derived from the foregoing data files, documentation and command procedures, test

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: Launched in its beta form in Michaelmas term, the University’s new International Engagement Hub begins to bring all the University’s guidance on international activity into one place; making it easier for staff and students to find the right

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()): #

28 Mar 2024: self._atom.element().atomic_weight() @property def is_cyclic(self): '''Test whether the atom is part of a ring system. >>> ... False @property def is_acceptor(self): '''Test whether or not the atom is a hydrogen bond acceptor. >>>

28 Mar 2024: We can test for containment in a ring:. >>> print(cemguy.atom('C1') in rings[0]) True >>> print(cemguy.bond('C6', 'C1') in rings[0]) True.