This script will generate a 2D image of the chemical diagram for the contents of a supported structure file (e.g. a .cif or a .mol2). The image will be saved as a PNG in the workind directory. An image will be generated for everything in the structure file, i.e. if there are 3 structures in your .cif, you will get three diagrams generated.

Run the script from the command line, for instance:

python crystal.cif

will generate diagrams for whatever is contained in "crystal.cif".

The functions in this script could also easily be used as part of a larger script to generate tailored reports using the CSD Python API.

You must be signed in to post in this forum.