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

v0.2.1 - 2024-05-30

Fixed

  • Type hints for Molecule.load and Template.load not marked as accepting paths.

  • Thread-unsafe use of qsort in Jess code, replaced with qsort_r or qsort_s to allow multithreading.

v0.2.0 - 2024-05-24

Added

  • best_match argument to Jess.query to only return the best match to each template for a query molecule.

  • id argument to Molecule.load and Molecule.loads to allow overriding the PDB ID stored in the file.

  • ignore_endmdl argument to Molecule.load and Molecule.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 - 2024-04-18

Added

  • Support for passing filenames to Template.load and Molecule.load directly.

  • Default initialization of empty Jess objects from an empty iterable.

  • Make Jess implement the Sized abstract base class interface.

Changed

  • Skip displaying default attribute values in repr implementation of Atom and TemplateAtom.

  • Make Jess.query optional parameters keyword-only.

v0.1.0 - 2024-04-18

Initial release.