amd.ccdc_utils module
Functions to use with the extract_data
parameter of
io.CifReader
or io.CSDReader
.
- amd.ccdc_utils.density(entry)
Calculated density of the crystal.
- amd.ccdc_utils.chemical_name(entry)
The chemical name of the entry.
- amd.ccdc_utils.chemical_name_as_html(entry)
The chemical name of the entry formatted as HTML.
- amd.ccdc_utils.refcode_family(entry)
First 6 characters of the refcode, aka the refcode ‘family’.
- amd.ccdc_utils.formula(entry)
The published chemical formula in an entry. If no published chemical formula is available it will be calculated from the molecule.
- amd.ccdc_utils.is_organic(entry)
Whether the structure is organic.
- amd.ccdc_utils.polymorph(entry)
Polymorphic information about the crystal if given otherwise None.
- amd.ccdc_utils.cell_str_as_html(entry)
Lengths + angles cell parameters of the crystal formatted as HTML.
- amd.ccdc_utils.crystal_system(entry)
The space group system of the crystal.
- amd.ccdc_utils.spacegroup(entry)
The space group symbol of the crystal.
- amd.ccdc_utils.has_disorder(entry)
Returns True if any disorder is found in the crystal.
- amd.ccdc_utils.molecular_centres(entry)
(Geometric) molecular centres lying in the unit cell.