NO_JIRA Adding two scripts from ccdc confidential for conformer analysis. Ori… #91
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…ginal scripts located here: https://github.com/ccdc-confidential/cpp-apps-main/tree/main/wrapping/contributed The scripts have been heavily edited for usability, clarity and maintainability, but the science is the same.
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CRingroseCCDC
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Alex-AMC
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Feb 4, 2026
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| # Conformer Filter Density | ||
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| Filter conformers using a variety of metrics. See arguments in script for details. | ||
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| CCDC Python API Licence required, minimum version: 3.0.15 |
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Can you please expan on this Readme to include the sections that is in the template https://github.com/ccdc-opensource/csd-python-api-scripts/tree/main/scripts/new_script_readme_template
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| This is a short script to filter molecular poses in a multi-molecule file based on the torsion probabilities. | ||
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| CCDC Python API Licence required, minimum version: 3.0.15 |
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Same as previous comment please :)
And can you add the scripts to the ReadMe in the script folder too please :)
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…ginal scripts located here: https://github.com/ccdc-confidential/cpp-apps-main/tree/main/wrapping/contributed
The scripts have been heavily edited for usability, clarity and maintainability, but the science is the same.