Hi!

I was wondering whether there is an easy way to access the electron densities (or generate them from the structure factors).

Many thanks in advance!

 

Diego

Hi Diego,

   Unfortunately electron densities or structure factors aren't available from within the CSD, and therefore not easily readable via the API.

  It's now common for structure factors to be embedded in the CIF file (rather than as separate HKL or FCF files) and, if available, any CIF downloaded from our Access Structures service https://www.ccdc.cam.ac.uk/structures/ will contain this information. You could then use the API to read the appropriate CIF attribute (e.g cif.attributes['_shelx_hkl_file']) from a collection of files.

I hope that helps answer your query!

Best wishes,

Seth

 

 

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