Prepare release v.0.0.13

Changelog v0.0.13

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Highlights

New Features & Enhancements

GraphSignature Enhancement

• Enhanced the GraphSignature function for improved graph matching and better representation of chemical reactions.
  • The update includes optimizations that increase the efficiency of graph signature generation, ensuring more accurate results for complex ITS structures.

IUPAC Name Query Function (PubChem)

• Added a function to query the IUPAC name of compounds directly from PubChem.
  • This feature allows users to retrieve IUPAC names based on chemical structures.
  • Note: This approach may experience time delays due to the querying process from PubChem.

Visualization Enhancement

• Improved visualization capabilities by introducing the option to visualize rules in a manner similar to MØD.
  • This enhancement provides users with a clearer representation of rule transformations similar to DPO diagram.
  • Additionally, a variable for input title has been added to subplots, enabling custom titles for each visualization for improved clarity and organization.

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Known Limitations

Time Delays in PubChem Querying

• Current Bug: The query function for retrieving the IUPAC name from PubChem may experience time delays due to the querying process.
  • This can affect the overall performance, especially when querying multiple compounds in a batch.

GraphSignature Performance

• No proof that the GraphSignature function can be used as an alternative way for graph isomorphism checks.
  • Users are advised to continue using established graph isomorphism methods for critical applications until further validation.

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