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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Added

  • PLACEHOLDER

Fixed

  • PLACEHOLDER

Changed

  • PLACEHOLDER

Removed

  • PLACEHOLDER

0.3.1

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 to contacts

0.3.0 - 2024-08-14

Added

  • sasa command to calculate the atom level SASA
  • seq command to extract protein sequences from PDB files

Fixed

  • Only report chains that are part of the ligand or receptor for contacts

Changed

  • Moved previous top-level command to contacts sub-command
  • Better path parsing

0.2.0 - 2024-08-08

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

0.1.0 - 2024-05-09

Added

  • Initial release
  • Detection of common protein-protein interactions in a PDB or mmCIF file