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Release v2.2.0

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@github-actions github-actions released this 07 Jul 00:31
· 32 commits to main since this release
v2.2.0
e026db5
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What's Changed

  • Adding ability to add fix missing hydrogen atom using Open Babel and PDBFixer
  • Refactored core data structures to hold Atom, Bond, Residue under structure module
  • Refactored MolecularInteraction - now inherited by other interaction e.g. HydrogenBond, HalogenBond, etc.
  • Moved from dataclass to normal Python class for most of modules
  • Added CCD data support for Atom and Bonds
  • Refactored the constants
  • Refactored the bond detection logic - now use CONECT, Residue Template Lookup in addition to distance by bond inference

Full Changelog: v2.1.11...v2.2.0

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