pypi biotite 0.26.0
Biotite 0.26.0

latest releases: 1.0.1, 1.0.0, 0.41.2...
3 years ago

Changelog

Additions

  • Added interface to some programs of the ViennaRNA software package
    • application.viennarna.RNAfoldApp uses RNAfold to predict the minimum
      free energy secondary structure of an RNA sequence
    • application.viennarna.RNAplotApp uses RNAplot to calculate the
      2D coordinates for base symbols in a secondary structure plot
  • Added structure.graphics.plot_nucleotide_secondary_structure() for
    visualization of an RNA secondary structure via Matplotlib
    • Internally uses RNAplot
    • Optional visualization of pseudoknots
  • Increased performance of structure.find_connected()
  • Increased performance of structure.partial_charges()
  • Added structure.BondList.remove_bonds_to
  • Added molecule-level atom selections
    • structure.get_molecule_indices(), structure.get_molecule_masks() and
      structure.molecule_iter select atoms belong to a single molecule, i.e.
      atoms that are connected via bonds
  • Added interface to NetworkX package
    • Added as_graph() method to sequence.phylo.Tree and structure.BondList
      for conversion into a NetworkX Graph
    • The find_rotatable_bonds() function uses NetworkX to identify
      rotatable bonds, i.e. single bonds that are not part of a cycle,
      in structures with a structure.BondList()

Changes

  • Add support for Python 3.9, remove support for Python 3.6
  • Add networkx package as dependency
  • structure.io.pdbx.set_structure() does not convert the residue ID -1
    to "." anymore

Fixes

  • Fixed missing check for string length of chain ID, residue name
    and atom name when setting a structure in a structure.io.pdb.PDBFile
  • structure.io.pdbx.set_structure() supports now atom IDs larger than
    one million
  • Fixed application.dssp.DsspApp unable to work with multicharacter chain
    identifiers (#264)
  • Fixed application.muscle.MuscleApp sometimes not finishing for long
    alignments (#273)
  • Fixed the creation an AtomArray from atoms with optional annotations (#279)
  • Fixed deletion of annotation arrays in `structure.AtomArray
  • Fixed structure.BondList potentially ending in a broken state after
    indexing it with an unordered index array
  • structure.partial_charges() uses bond order instead of number of bond
    partners to calculate correct charges for atoms with positive or negative
    formal charge

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