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1 - 10 of 32 search results for Economics test |u:downloads.ccdc.cam.ac.uk where 0 match all words and 32 match some words.

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  2. Search API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/search_api.html
    28 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 =

  3. Descriptors API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/descriptors_api.html
    28 Mar 2024: The log likelihood of the model. property log_likelihood_test_p_value.

  4. CSP Prediction API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/csp/prediction.html
    28 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' >>>

  5. Molecule API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/molecule_api.html
    28 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.

  6. Conditions of Use — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/conditions_of_use.html
    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

  7. Utilities API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/utilities_api.html
    28 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’).

  8. Installation notes — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html
    28 Mar 2024: The CSD Python API test package is available from the CSD Software Portfolio download page.

  9. Docking API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/docking_api.html
    28 Mar 2024: No tests are performed to check for over-writing of files when calling write.

  10. HBond Propensities — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/hbond_propensities.html
    28 Mar 2024: For speed in running this test this has been reduced to 50, which is rather minimal.

  11. Docking examples — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/cookbook_examples/docking_examples.html
    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

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