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| Original file line number | Diff line number | Diff line change |
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| @@ -1,7 +1,23 @@ | ||
| # Descs Data Plot Readme | ||
| # Descs Data Plot | ||
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| ## Summary | ||
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| Only works for 2024.3 onwards, please see <https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/predicted_properties.html> | ||
| for more details on the properties. | ||
| Download the whole directory and place it in the ccdc-sfotware/mercury/scripts/ folder to make use of it, it | ||
| The script | ||
| will display the properties for the structure currently loaded in the Mercury window when launched from the csd-python-api dropdown in | ||
| Mercury | ||
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| ## Licensing Requirements | ||
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| - CSD-Core | ||
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| ## Instructions on Running | ||
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| Download the whole directory and place it in the ccdc-sfotware/mercury/scripts/ folder to make use of it | ||
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| ## Author | ||
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| C. Kingsbury 2024 | ||
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| For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) | ||
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| Original file line number | Diff line number | Diff line change |
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| @@ -1,17 +1,33 @@ | ||
| # Void Search | ||
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| Script for searching the structures in the CSD for void properties pre-calculated with PoreAnalyser. Can be run on the command line with: | ||
| ## Summary | ||
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| 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. | ||
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| 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 | ||
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| ## Requirements | ||
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| - Requires a minimum of CSD 2025.2 | ||
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| ## Licensing Requirements | ||
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| - CSD-Core | ||
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| ## Instructions for use | ||
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| Can be run on the command line with: | ||
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| ```python | ||
| python void_search.py | ||
| ``` | ||
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| or 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. When the script is run, 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 | ||
| or use the options dialog to "Add Location" to where you have saved the script. | ||
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| ## Author | ||
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| Chris Kingsbury <kingsbury@ccdc.cam.ac.uk> | ||
| Chris Kingsbury <kingsbury@ccdc.cam.ac.uk> (2025) | ||
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| For feedback or to report any issues please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) | ||
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