feat: find pi cation interactions#810
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padix-key
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Jun 5, 2025
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Hi, thanks for the feature! I left a few comments below. In addition, could you add this function to doc/apidoc.json so it is findable in the API reference?
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CodSpeed Performance ReportMerging #810 will not alter performanceComparing Summary
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padix-key
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Jun 10, 2025
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Thanks for the changes! I just fixed a typo in the doctest and wait until the CI passes.
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Add π-cation interaction detection
Adds
find_pi_cation_interactions()function tobiotite.structure.ringsmodule for detecting interactions between aromatic rings and positively charged atoms.find_stacking_interactions(vectorized operations, squared distances)chargeannotation to identify cations