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  2. Entry API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/entry_api.html
    28 Mar 2024: class ccdc.entry.Entry(_entry=None)A database entry. class CrossReference(_xr)A cross-reference between entries in the database. ... The tuple of ccdc.entry.Entry.CrossReference for this entry. These are cross-references between entries of the CSD.
  3. Known issues — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/trouble_shooting.html
    28 Mar 2024: works:. import matplotlib matplotlib.use('Agg') import matplotlib.pyplot as plot import ccdc. Attribute ccdc.entry.Entry.radiation_source returns an incorrect value for structures determined by electron radiation. ... This issue does not manifest itself
  4. Search API — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/modules/search_api.html
    28 Mar 2024: The search checks the content both of ccdc.entry.Entry.chemical_name and ccdc.entry.Entry.synonyms. ... To illustrate this let us have a look at the CSD entry ABABEM. >>>
  5. Release notes — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/release_notes.html
    28 Mar 2024: entries read from a CIF file now have access to the global_data block of the entry in ccdc.entry.Entry.global_attributes if present in the CIF. ... Entrygives a tuple of ccdc.entry.Entry.CrossReference instances. These provide cross-references between
  6. ccdc.entry — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/entry.html
    28 Mar 2024: entry. Entries read in from CIF files will also contain attributes with the raw data from the CIF file. ''' ############################################################################# ... docs] @nested_class('Entry') class CrossReference(object): '''A
  7. Substructure searching — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/substructure_searching.html
    28 Mar 2024: entry_reader = ccdc.io.EntryReader('CSD') >>> teston10 = entry_reader.molecule('TESTON10') >>> testosterone = teston10.components[0]. ... Note. The chemical name from the entry ccdc.entry.Entry.chemical_name is in Unicode format and.
  8. ccdc.search — CSD Python API 3.1.0 documentation

    https://downloads.ccdc.cam.ac.uk/documentation/API/_modules/ccdc/search.html
    28 Mar 2024: param argument: a :class:ccdc.entry.Entry, :class:ccdc.crystal.Crystal or :class:ccdc.molecule.Molecule instance. :returns: bool >>> entry = EntryReader('csd').entry('AABHTZ') >>> settings = Search.Settings() >>> settings.test(entry) True >>>

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