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Researchfish 2024 | Research Operations Office
https://www.research-operations.admin.cam.ac.uk/about-us/bulletin/item/researchfish-202428 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 -
Installation notes — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html28 Mar 2024: The CSD Python API test package is available from the CSD Software Portfolio download page. -
Conditions of Use — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/conditions_of_use.html28 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 -
Substructure searching — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/substructure_searching.html28 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, -
International Engagement Hub | Research Operations Office
https://www.research-operations.admin.cam.ac.uk/about-us/bulletin/item/international-engagement-hub28 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 -
ccdc.crystal — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/crystal.html28 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()): # -
ccdc.molecule — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/molecule.html28 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. >>> -
Working with molecules, atoms and bonds — CSD Python API 3.1.0…
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/molecule.html28 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. -
Working with cavities — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/cavities.html28 Mar 2024: We can use the CavityDatabase API to construct a test database:. >>> -
Docking and scoring — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/docking.html28 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
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