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pepp'r 0.7.0

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@padix-key padix-key released this 22 Aug 09:29
· 41 commits to main since this release
f7210e6
  • Add RotamerViolations and RamachandranViolation metrics (#54)
  • Changed atom matching paradigm (#53)
    • find_optimal_match() and find_all_matches() return matched AtomArray objects directly instead of atom indices.
    • These AtomArray objects retain all original atoms, matched atoms between reference and pose are indicated by the matched annotation.
    • To filter the referenceandposeto the common atom subsetfilter_matched()can be used. This will returnAtomArray` objects of equal length.
    • find_optimal_match() and find_all_matches() will also match structures partially if allow_unmatched_entities=True, meaning entire chains can be unmatched.