Changelog
Additions
- Added
shape
property tostructure.AtomArray()
and
structure.AtomArrayStack()
structure.Atom()
has default values for annotation arrays- The functions
structure.rmsf()
,structure.rmsd()
andstructure.average()
accept directly coordinates - Added
use_author_fields
parameter tostructure.io.pdbx.get_structure()
,
that allows to decide between the usage oflabel_xxx
andauth_xxx
fields - Added
chunk_size
parameter toread()
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
tobiotite.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 theread()
method of trajectory files does not
increase thestop
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 whenbox
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 forsetup.py