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biotite-dev / biotite Public

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Add 3di encoding to `biotite.structure`#665

Merged

padix-key merged 13 commits intobiotite-dev:mainbiotite-dev/biotite:mainfrom althonos:feat-3dialthonos/biotite:feat-3diCopy head branch name to clipboard

Nov 4, 2024

+1,207-26

Conversation Commits13 (13)Checks Files changed

Commits

Commits on Nov 2, 2024

Add mini3di classes and tests as biotite.structure.alphabet

althonos
authored and
padix-key
committed
Add a dedicated Sequence subclass to store 3di sequences

althonos
authored and
padix-key
committed
Rewrite 3di encoder to take AtomArray as inputs

althonos
authored and
padix-key
committed
Fix apply_segment_wise always expecting a function with axis parameter

althonos
authored and
padix-key
committed
Add to_3di helper function to obtain a StructureSequence from an AtomArray

althonos
authored and
padix-key
committed
Refactor 3Di functionality
padix-key
committed
Fix typo
padix-key
committed
Add 3Di sequences for existing test structure
padix-key
committed
Add 3Di substitution matrix
padix-key
committed
Properly handle missing atoms
padix-key
committed
Organize functionalities in structure.alphabet
padix-key
committed
Add doctest
padix-key
committed
Test structures with missing atoms/residues
padix-key
committed

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