codtools.cif_cod_numbers

Description

This plugin is specific for cif_cod_numbers script.

Supported codes

• cif_cod_numbers

Inputs

• CifData

  A CIF file.

• Dict (optional)

  Contains the command line parameters, specified in key-value fashion. For more information refer to inputs for codtools.cif_base plugin.

Outputs

• Dict

  Contains two subdictionaries: duplicates and errors. In duplicates correspondence between the database and supplied file(s) is described. Example:

  {
    "duplicates": [
      {
        "codid": "4000099",
        "count": 1,
        "formula": "C50_H44_N2_Ni_O4"
      }
    ],
    "errors": []
  }
  

  Here codid is numeric ID of a hit in the database, count is total number of hits for the particular datablock and formula is the summary formula of the described datablock.

Errors

Run-time errors are returned line-by-line in the Dict object.