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.