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scripts/refcodes_with_properties/ReadMe.md

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# Refcode List Generator
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## Summary
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A script that allows you to create refcode lists (or CSV files of properties for a refcode list) for simple properties. The advantage of the script is
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that the control is via an easy to read file so you can keep an interprettable record of how a test set was generated in research. You can also then
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reproduce the list, or indeed run it on a new database and update it with the same conditions.
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A script that allows you to create refcode lists (or CSV files of properties for a refcode list) for simple properties.
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The advantage of the script is that the control is via an easy to read file so you can keep an interprettable record of
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how a test set was generated in research. You can also then reproduce the list, or indeed run it on a new database and
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update it with the same conditions.
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### Relevance
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We want research to be FAIR (Findable, Attributable, Interoperable and Reproducible) - this script means we can create a simple decscription of the
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test set used that any researcher could then reproduce from the script and the description.
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We want research to be FAIR (Findable, Attributable, Interoperable and Reproducible) - this script means we can create a
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simple decscription of the test set used that any researcher could then reproduce from the script and the description.
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## Requirements
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- Tested with CSD Python API version 3.9 on Linux and Windows
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- ccdc.io
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- ccdc.search
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## Licensing Requirements
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- CSD-Core
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## Instructions on Running
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### Linux command line
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- load the CSD Python API Miniconda environment
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The above will print an extended help message that describes the registered
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You can run the script with an Example file. Results are printed by default and can be redirected to be saved in an output file, e.g.
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You can run the script with an Example file. Results are printed by default and can be redirected to be saved in an
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output file, e.g.
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~~~
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$ python refcodes_with_properties.py -c example_control_file.txt -o mylist.gcd
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~~~
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This will generate a GCD file that can be used in other work.
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This will generate a GCD file that can be used in other work.
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### Windows CSD Python API
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- launch a CMD window
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- Use the installed version of the CSD Python API, for example C:\Users\<YOUR WINDOWS USERNAME>\CCDC\ccdc-software\csd-python-api assuming the CCDC tools are installed in the ususal place do this
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- Use the installed version of the CSD Python API, for example C:\Users\<YOUR WINDOWS USERNAME>
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\CCDC\ccdc-software\csd-python-api assuming the CCDC tools are installed in the ususal place do this
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~~~
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C:\Users\<YOUR WINDOWS USERNAME>\CCDC\ccdc-software\csd-python-api\run_python_api.bat refcodes_with_properties.py --help
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~~~
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## Author
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_Jason C.Cole_ 2025

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