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Search API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/search_api.html28 Mar 2024: Constrain hits to be only organometallic compounds. test(argument)Test that the argument satisfies the requirements of the settings instance. ... Parameters. argument – aor ccdc.molecule.Molecule instance. Returns. bool. >>> entry = -
Descriptors API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/descriptors_api.html28 Mar 2024: The log likelihood of the model. property log_likelihood_test_p_value. -
Molecule API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/molecule_api.html28 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. -
TB vaccine may enable elimination of the disease in cattle by…
https://www.cam.ac.uk/research/news/tb-vaccine-may-enable-elimination-of-the-disease-in-cattle-by-reducing-its-spread28 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, -
Reclaim ‘wellness’ from the rich and famous, and restore its…
https://www.cam.ac.uk/research/news/reclaim-wellness-from-the-rich-and-famous-and-restore-its-political-radicalism-new-book-argues28 Mar 2024: It’s an over-worked comparison that tends to say more about our own social problems, our own contemporary culture of overlapping political, social and economic crises. ... to be well, it’s your fault, a view that neglects to consider all kinds of -
CSP Prediction API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/csp/prediction.html28 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' >>> -
Utilities API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/utilities_api.html28 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’). -
Release notes — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/release_notes.html28 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 -
Docking API — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/modules/docking_api.html28 Mar 2024: No tests are performed to check for over-writing of files when calling write. -
ccdc.utilities — CSD Python API 3.1.0 documentation
https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/utilities.html28 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
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