Releases: y1zhou/arpeggia
Releases · y1zhou/arpeggia
v0.3.1
Fixed
- Wrong theta angle specification for pi-pi interactions
- Reduced unnecessary cloning of objects and strings
Changed
- Defaults to searching for all intra- and inter-chain interactions when
-g '/'
is passed tocontacts
Full Changelog: v0.3.0...v0.3.1
v0.3.0
What's Changed
Added
sasa
command to calculate the atom level SASAseq
command to extract protein sequences from PDB files
Fixed
- Only report chains that are part of the ligand or receptor for
contacts
Changed
- BREAKING: Moved previous top-level command to
contacts
sub-command - Better path parsing
Full Changelog: v0.2.0...v0.3.0
v0.2.0
What's Changed
Added
- Separate CLI and core methods to prepare for future Python tooling
- Dump results to CSV file
Fixed
- Use
pdbtbx
version that can deal with non-standard PDB rows
Changed
- As a consequence of the
pdbtbx
update, only atomic coordinates are now parsed
Full Changelog: v0.1.0...v0.2.0
v0.1.0
This is the initial release with the goal of detecting common protein-protein interactions in a PDB or mmCIF file.
What's Changed
- Van der Waals contacts and steric clashes by @y1zhou in #1
- feat(ionic): find ionic bonds by @y1zhou in #2
- Docs and some tests by @y1zhou in #3
- feat(hphobic): detect hydrophobic contacts by @y1zhou in #4
- feat(intxn): search for disulfides by @y1zhou in #5
- feat(rings): identify aromatic interactions by @y1zhou in #6
- GitHub ci to build targets by @y1zhou in #7
New Contributors
Full Changelog: https://github.com/y1zhou/arpeggia/commits/v0.1.0