Releases: althonos/pyjess
Releases · althonos/pyjess
v0.3.1
v0.3.0
Added
- Slicing for
Template
,Molecule
andJess
objects.
Fixed
- Typing for
chain_id
property ofTemplateAtom
. Query.__next__
ignores and raises a warning onNaN
matrices caused by planar molecule coordinates.
Changed
- Make
Jess
generic over the internal template class to allowTemplate
subclasses as inputs andHit
outputs attribute. - Make
Molecule.conserved
return an instance of the caller class rather than aMolecule
object.
v0.2.1
Fixed
- Type hints for
Molecule.load
andTemplate.load
not marked as accepting paths. - Thread-unsafe use of
qsort
in Jess code, replaced withqsort_r
orqsort_s
to allow multithreading.
v0.2.0
Added
best_match
argument toJess.query
to only return the best match to each template for a query molecule.id
argument toMolecule.load
andMolecule.loads
to allow overriding the PDB ID stored in the file.ignore_endmdl
argument toMolecule.load
andMolecule.loads
to control whether the parser should stop at the first model in a file.
Changed
- Make
Molecule.load
stop at the first model when parsing a PDB file.
Fixed
- Invalid pointer assignments in
TessAtom.c
causing compilation errors on stricter compilers.
v0.1.1
Added
- Support for passing filenames to
Template.load
andMolecule.load
directly. - Default initialization of empty
Jess
objects from an empty iterable. - Make
Jess
implement theSized
abstract base class interface.
Changed
- Skip displaying default attribute values in
repr
implementation ofAtom
andTemplateAtom
. - Make
Jess.query
optional parameters keyword-only.
v0.1.0
Initial release.