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Add function to filter hydrogen atoms #758

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padix-key opened this issue Feb 15, 2025 · 0 comments
Open

Add function to filter hydrogen atoms #758

padix-key opened this issue Feb 15, 2025 · 0 comments

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@padix-key
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Currently Biotite filters out hydrogen atoms using atoms.element != H throughout the code base. However, this does not cover the edge case, where a structure contains deuterium atoms (D). Hence I propose

  • adding a function (e.g. called filter_heavy_atoms()) that filters out both hydrogen and deuterium
  • replacing existing checks in the code base with this new function
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