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28 Mar 2024: We can use the CavityDatabase API to construct a test database:. >>>

28 Mar 2024: For speed of running this test we will scale the search to 10% of the normal run, set the number of docking poses to 5, set the results directory to a

28 Mar 2024: The initial release of Worktribe’s pre-award and contracts modules will no longer take place in the Research Office and School of Technology in April 2024 as planned. This is due to changes in project resources, navigating risks associated with

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

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.

28 Mar 2024: if i and i % 10000 == 0: print('%d hits from %6d.' % (ct, i)) if not self.settings.test(e): continue try: mol = e.molecule except RuntimeError: continue donors = [a for a

28 Mar 2024: def _check_missing_h(self, mol): if not self.settings.reject_missing_hydrogen: return True test_mol = mol.copy() test_mol.add_hydrogens(mode='missing', add_sites=False) return ... atoms) == len(test_mol.atoms). ############################################

28 Mar 2024: It is a good way to access the CSD if using the _csd_required annotation on tests, as that way the CSD isn't loaded until the test has been checked

28 Mar 2024: Search site. Research Operations Office. Research Operations Office Bulletin - Issue 333. Published on 28 March 2024. The initial release of Worktribe’s pre-award and contracts modules will no longer take place in the Research Office and School of