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pepp'r 0.11.0

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@padix-key padix-key released this 04 Nov 11:41
· 20 commits to main since this release
v0.11.0
273ca3a
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Learn about vigilant mode.

What's Changed

  • Add fallback for elements with unknown radii. (#65)
  • Refactor geometry violations. (#64)
    • BondLengthViolations is now able to handle more elements
    • BondAngleViolations is now much faster
    • Removed verbose UFF logs from rdkit
    • For performance reason violations are now only computed for bonds between atoms within the same residue
  • Add use_structure_match parameter to matching methods. (#66)
    • Allows matching of small molecules even if they do not use the same residue names in the reference and pose.
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