Dependency Updates:
- Updated fgutils to >=0.0.17, <0.1.0
- Updated networkx to >=3.4.2
- Updated pillow to ==10.3.0
- Updated PuLP to ==2.8.0
- Updated rdkit to >=2024.3.3
- Updated scipy to >=1.14.0
General Improvements:
- Updated versions of key dependencies (networkx, rdkit, and scipy) to improve performance and compatibility.
- Comprehensive testing confirms that the new versions perform well with current functionality.
- No breaking changes were introduced with these updates.

Assets 2

29 Nov 14:39

TieuLongPhan

v0.0.9

2260230

v0.0.9

Changelog

Enhancements

Fixed bug: Corrected an issue where atoms would incorrectly gain additional bonds after extension.
Hydrogen Atom Handling: Improved extension logic to properly handle hydrogen atoms during reaction mapping.
Updated README: Added example usage tailored for Jupyter Notebooks to demonstrate the extend_aam_from_rsmi function in an interactive environment.

Assets 2

29 Nov 14:34

TieuLongPhan

v0.0.8

674972a

Prepare release v.0.0.8

Changelog

Enhancements

Fixed bug: Corrected an issue where atoms would incorrectly gain additional bonds after extension.
Hydrogen Atom Handling: Improved extension logic to properly handle hydrogen atoms during reaction mapping.
Updated README: Added example usage tailored for Jupyter Notebooks to demonstrate the extend_aam_from_rsmi function in an interactive environment.

Assets 2

22 Aug 10:28

klausweinbauer

v0.0.7

7fc36a4

v0.0.7 (paper release)

This is the version that was used for the benchmarks in the paper:

González Laffitte, M.E.; Weinbauer, K.; Phan, T,-L.; Beier, N.; Domschke, N.; Flamm, C.; Gatter, T.; Merkle, D.; Stadler, P.F. Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions. Symmetry 2024

Assets 2