Script for searching the structures in the CSD for void properties pre-calculated with PoreAnalyser. When the script is run from Mercury, it will launch a dialog box with properties to search on, and spaces to fill in queries. These query boxes accept values like "200-300" or ">5" to constrain the search. A .tsv file is written with the search results, and the table is displayed in the Data Analysis tab; non-Ascii characters in chemical names will be deleted. A .gcd file of refcodes in the search results is also written, and read into Mercury
- Requires a minimum of CSD 2025.2
- CSD-Core
Can be run on the command line with:
python void_search.pyor by launching from the CSD Python API dropdown in Mercury. If Launching from Mercury, put the script, with the accompanying search_result_template.html file, in your /mercury/scripts folder, or use the options dialog to "Add Location" to where you have saved the script.
Chris Kingsbury kingsbury@ccdc.cam.ac.uk (2025)
For feedback or to report any issues please contact support@ccdc.cam.ac.uk