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Addition of Protein and Residue interaction types #170

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Addition of Protein and Residue interaction types #170

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@talagayev talagayev commented Dec 29, 2025 •
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Changes made:

  • Addition of binding modes, one that calculates the interactions between ligand and protein and one that calulcates between ligand and protein_residue
  • Addition of selection for the amount of frames for the RMSD calculation
  • small fix for pharmacophores, where a bug occured on certain coordinates

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • CHANGELOG file updated?
  • Is your name in AUTHORS?

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