github biotite-dev/biotite v0.18.0
Biotite 0.18.0

latest releases: v0.41.2, v0.41.1, v0.41.0...
4 years ago

Changelog

Additions

  • Added shape property to structure.AtomArray() and
    structure.AtomArrayStack()
  • structure.Atom() has default values for annotation arrays
  • The functions structure.rmsf(), structure.rmsd() and structure.average()
    accept directly coordinates
  • Added use_author_fields parameter to structure.io.pdbx.get_structure(),
    that allows to decide between the usage of label_xxx and auth_xxx fields
  • Added chunk_size parameter to read() method of trajectory files to
    resolve memory issues
  • Added density() function for calculating atom densities.
  • Added sequence.align.get_pairwise_sequence_identity()
  • API reference shows source files of Cython modules

Changes

  • The module name (__module__ attribute) of functions/classes are
    changed to the name of the respective Biotite subpackage
    (e.g. biotite.structure.atoms to biotite.structure)
  • Changed handling of PDB insertion codes:
    • Atoms with insertion codes are not filtered out
    • Removed insertion_code parameter in
      biotite.structure.io.xxx.get_structure()
    • New mandatory annotation category ins_code
    • Changed structure.filter_inscode_and_altloc() to
      structure.filter_altloc()

Fixes

  • The step parameter in the read() method of trajectory files does not
    increase the stop frame
  • Negative residue IDs are handled correctly by structure file readers/writers
  • Fixed issues with indexing behavior in sequence.align.Alignment class
  • structure.remove_pbc() raises proper error message when box is missing
    in the given atom array (stack)
  • sequence.align.align_multiple() raises proper error message, if
    pairwise distance cannot be calculated due to great sequence dissimilarity
  • In sequence.io.genbank.get_annotation() qualifier keys without values
    (e.g. /pseudo) are handled properly
  • Added pyproject.toml specifying build dependencies for setup.py

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