Prepare release v.0.0.14

Changelog v0.0.14

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Highlights

New Features & Enhancements

NXToGML Enhancement

• Enhanced the NXToGML function to include an expanded representation of explicit hydrogens, along with a new strip function for hydrogen removal in context graphs.
  • These improvements facilitate more efficient graph isomorphism operations by reducing computational expenses.

Chemical Conversion Updates

• Updated conversion functions: gml_to_smat and smat_to_gml.
  • Improvements include the ability to perform sanity checks while maintaining the atom map for hydrogens, enhancing the accuracy and utility of these conversions.

Rule Clustering Enhancement

• Enhanced rule clustering capabilities to support nx.Graph formats and GML strings.
  • This update allows for more versatile and robust rule application in graph transformations.

New PartialAAMs Method

• Introduced a new method for expanding PartialAAMs using a gluing graph approach, which involves integrating the reaction center graph with reactants or product graphs.
  • This innovative approach aids in constructing more accurate ITS structures, especially in complex chemical reactions.

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Bug Fixes

GraphDescriptors Enhancement

• Improved the GraphDescriptors function to address previously identified inaccuracies, ensuring more reliable and precise descriptor calculations.

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Known Limitations

Limitations in PartialAAMs Methodology

• Current Limitation: The new PartialAAMs method only functions correctly for balanced chemical reactions.
  • Efforts are underway to extend this methodology to unbalanced reactions, aiming to broaden its applicability and effectiveness in diverse chemical scenarios.