v4.0.0
The package is made considerably more lightweight by moving a number of dependencies to extensions. This should make it easier for other packages to build on top of BioStructures.jl. Some types and functions are also renamed to avoid clashes, and a convenient string selection syntax is introduced.
Breaking changes
PDB
,PDBXML
,MMCIF
andMMTF
are renamed toPDBFormat
,PDBXMLFormat
,MMCIFFormat
andMMTFFormat
respectively to avoid clashing with module names.read(fp, PDB)
should be replaced withread(fp, PDBFormat)
, for example.ProteinStructure
is renamed toMolecularStructure
since it is not limited to representing protein structures.x
,y
,z
,x!
,y!
andz!
are no longer exported as they are common variable names. They are still available asBioStructures.x
etc.- Importing BioSequences.jl is now required to use
LongAA
. - Importing BioSequences.jl and BioAlignments.jl is now required to use
pairalign
,superimpose!
,rmsd
/displacements
with thesuperimpose
option orTransformation
on structural elements. - Importing MMTF.jl is now required to use
MMTFDict
orwritemmtf
. - Importing DSSP_jll.jl is now required to use
rundssp!
,rundssp
or therun_dssp
option withread
/retrievepdb
. - Importing STRIDE_jll.jl is now required to use
runstride!
,runstride
or therun_stride
option withread
/retrievepdb
.
Non-breaking changes
- Support for Julia versions before 1.9 is dropped.
- A string selection syntax is introduced, allowing selections such as
collectatoms(struc, sel"name CA and resnumber <= 5")
. - The selectors
sidechainselector
,proteinselector
,acidicresselector
,aliphaticresselector
,aromaticresselector
,basicresselector
,chargedresselector
,neutralresselector
,hydrophobicresselector
,polarresselector
andnonpolarresselector
are added. - PDB parsing in certain situations is now much faster.