Aamutils

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.

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.

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